For BMRB entry 18518: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.061 -0.725 RESID 2 (A): C 177.974 177.974 177.195 0.779 RESID 2 (A): CA 52.785 52.785 52.324 0.461 RESID 2 (A): CB 19.444 19.444 20.392 -0.948 RESID 3 (M): N 119.311 119.311 121.009 -1.698 RESID 3 (M): HA 4.451 4.451 4.590 -0.139 RESID 3 (M): C 176.913 176.913 175.547 1.366 RESID 3 (M): CA 55.679 55.679 55.602 0.077 RESID 3 (M): CB 32.590 32.590 34.841 -2.251 RESID 3 (M): H 8.638 8.638 8.493 0.145 RESID 4 (G): N 110.281 110.281 113.047 -2.766 RESID 4 (G): C 174.180 174.180 173.728 0.452 RESID 4 (G): CA 45.495 45.495 44.775 0.720 RESID 4 (G): H 8.552 8.552 8.645 -0.093 RESID 5 (K): N 120.818 120.818 126.395 -5.577 RESID 5 (K): HA 4.509 4.509 4.727 -0.218 RESID 5 (K): C 177.605 177.605 176.522 1.083 RESID 5 (K): CA 56.134 56.134 55.301 0.833 RESID 5 (K): CB 34.813 34.813 32.862 1.951 RESID 5 (K): H 8.133 8.133 7.823 0.310 RESID 6 (T): N 114.781 114.781 117.455 -2.674 RESID 6 (T): HA 4.421 4.421 4.333 0.088 RESID 6 (T): C 175.524 175.524 175.807 -0.283 RESID 6 (T): CA 61.127 61.127 60.834 0.293 RESID 6 (T): CB 69.926 69.926 70.228 -0.302 RESID 6 (T): H 8.483 8.483 8.439 0.044 RESID 7 (F): N 125.552 125.552 120.405 5.147 RESID 7 (F): HA 4.005 4.005 4.219 -0.214 RESID 7 (F): C 177.397 177.397 176.572 0.825 RESID 7 (F): CA 63.393 63.393 60.664 2.729 RESID 7 (F): CB 39.567 39.567 38.246 1.321 RESID 7 (F): H 10.245 10.245 9.196 1.049 RESID 8 (K): N 114.053 114.053 117.636 -3.583 RESID 8 (K): HA 3.835 3.835 3.754 0.081 RESID 8 (K): C 175.520 175.520 178.432 -2.912 RESID 8 (K): CA 59.993 59.993 57.957 2.036 RESID 8 (K): CB 33.689 33.689 31.448 2.241 RESID 8 (K): H 8.775 8.775 6.786 1.989 RESID 9 (Q): N 113.516 113.516 117.910 -4.394 RESID 9 (Q): HA 4.149 4.149 4.109 0.040 RESID 9 (Q): C 177.615 177.615 177.384 0.231 RESID 9 (Q): CA 56.819 56.819 57.881 -1.062 RESID 9 (Q): CB 30.019 30.019 29.182 0.837 RESID 9 (Q): H 7.355 7.355 7.552 -0.197 RESID 10 (R): N 118.294 118.294 116.313 1.981 RESID 10 (R): HA 4.302 4.302 4.236 0.066 RESID 10 (R): C 179.380 179.380 177.034 2.346 RESID 10 (R): CA 57.268 57.268 56.918 0.350 RESID 10 (R): CB 31.642 31.642 30.927 0.715 RESID 10 (R): H 7.936 7.936 7.768 0.168 RESID 11 (R): N 121.137 121.137 119.584 1.553 RESID 11 (R): HA 4.680 4.680 4.961 -0.281 RESID 11 (R): CA 53.453 53.453 53.831 -0.378 RESID 11 (R): CB 32.938 32.938 31.287 1.651 RESID 11 (R): H 7.390 7.390 7.493 -0.103 RESID 12 (T): N 116.819 116.819 119.483 -2.664 RESID 12 (T): HA 4.359 4.359 4.313 0.046 RESID 12 (T): C 174.989 174.989 175.665 -0.676 RESID 12 (T): CA 61.748 61.748 63.380 -1.632 RESID 12 (T): CB 71.068 71.068 70.463 0.605 RESID 12 (T): H 8.953 8.953 8.609 0.344 RESID 13 (F): N 123.200 123.200 123.002 0.198 RESID 13 (F): HA 4.028 4.028 4.231 -0.203 RESID 13 (F): C 176.029 176.029 177.005 -0.976 RESID 13 (F): CA 62.864 62.864 62.651 0.213 RESID 13 (F): CB 39.560 39.560 39.435 0.125 RESID 13 (F): H 9.284 9.284 8.994 0.290 RESID 14 (E): N 115.414 115.414 118.511 -3.097 RESID 14 (E): HA 3.794 3.794 4.033 -0.239 RESID 14 (E): C 180.081 180.081 179.098 0.983 RESID 14 (E): CA 60.619 60.619 60.149 0.470 RESID 14 (E): CB 28.852 28.852 28.718 0.134 RESID 14 (E): H 8.973 8.973 8.844 0.129 RESID 15 (Q): N 119.276 119.276 118.085 1.191 RESID 15 (Q): HA 4.000 4.000 4.342 -0.342 RESID 15 (Q): C 177.978 177.978 179.234 -1.256 RESID 15 (Q): CA 58.835 58.835 59.020 -0.185 RESID 15 (Q): CB 29.370 29.370 28.485 0.885 RESID 15 (Q): H 7.756 7.756 8.561 -0.805 RESID 16 (R): N 121.336 121.336 120.411 0.925 RESID 16 (R): HA 4.270 4.270 4.166 0.104 RESID 16 (R): C 177.416 177.416 178.791 -1.375 RESID 16 (R): CA 61.375 61.375 59.501 1.874 RESID 16 (R): CB 30.605 30.605 30.212 0.393 RESID 16 (R): H 8.645 8.645 7.925 0.720 RESID 17 (V): N 117.630 117.630 117.763 -0.133 RESID 17 (V): HA 3.857 3.857 3.716 0.141 RESID 17 (V): C 179.748 179.748 177.736 2.012 RESID 17 (V): CA 65.726 65.726 65.699 0.027 RESID 17 (V): CB 32.194 32.194 31.432 0.762 RESID 17 (V): H 8.373 8.373 8.042 0.331 RESID 18 (E): N 120.864 120.864 120.633 0.231 RESID 18 (E): HA 4.302 4.302 3.892 0.410 RESID 18 (E): C 177.728 177.728 178.353 -0.625 RESID 18 (E): CA 58.486 58.486 59.908 -1.422 RESID 18 (E): CB 29.382 29.382 29.467 -0.085 RESID 18 (E): H 7.368 7.368 8.192 -0.824 RESID 19 (D): N 121.425 121.425 120.139 1.286 RESID 19 (D): HA 4.434 4.434 4.408 0.026 RESID 19 (D): C 179.978 179.978 178.522 1.456 RESID 19 (D): CA 57.422 57.422 57.120 0.303 RESID 19 (D): CB 41.287 41.287 40.578 0.709 RESID 19 (D): H 8.671 8.671 7.927 0.744 RESID 20 (V): N 119.730 119.730 119.998 -0.268 RESID 20 (V): HA 3.205 3.205 3.379 -0.174 RESID 20 (V): C 176.284 176.284 178.055 -1.771 RESID 20 (V): CA 66.315 66.315 66.464 -0.149 RESID 20 (V): CB 31.107 31.107 31.255 -0.148 RESID 20 (V): H 7.999 7.999 8.227 -0.228 RESID 21 (R): N 121.455 121.455 119.526 1.929 RESID 21 (R): HA 3.814 3.814 3.965 -0.151 RESID 21 (R): C 180.120 180.120 178.681 1.439 RESID 21 (R): CA 59.830 59.830 58.954 0.876 RESID 21 (R): CB 29.946 29.946 29.245 0.701 RESID 21 (R): H 8.098 8.098 8.340 -0.242 RESID 22 (L): N 117.826 117.826 121.397 -3.571 RESID 22 (L): HA 4.049 4.049 4.080 -0.032 RESID 22 (L): C 180.115 180.115 178.560 1.555 RESID 22 (L): CA 57.790 57.790 57.748 0.042 RESID 22 (L): CB 42.142 42.142 41.564 0.578 RESID 22 (L): H 8.207 8.207 8.233 -0.026 RESID 23 (I): N 121.450 121.450 119.944 1.506 RESID 23 (I): HA 4.013 4.013 3.922 0.091 RESID 23 (I): C 178.149 178.149 178.853 -0.704 RESID 23 (I): CA 62.171 62.171 64.450 -2.279 RESID 23 (I): CB 38.106 38.106 36.802 1.304 RESID 23 (I): H 8.105 8.105 8.462 -0.357 RESID 24 (R): N 121.139 121.139 118.691 2.448 RESID 24 (R): HA 3.987 3.987 4.046 -0.059 RESID 24 (R): C 178.702 178.702 179.008 -0.306 RESID 24 (R): CA 57.718 57.718 58.723 -1.005 RESID 24 (R): CB 28.769 28.769 29.562 -0.793 RESID 24 (R): H 8.601 8.601 8.292 0.309 RESID 25 (E): N 118.054 118.054 119.224 -1.170 RESID 25 (E): HA 4.026 4.026 4.108 -0.082 RESID 25 (E): C 178.492 178.492 178.119 0.373 RESID 25 (E): CA 58.780 58.780 58.396 0.384 RESID 25 (E): CB 30.001 30.001 29.728 0.273 RESID 25 (E): H 7.423 7.423 7.776 -0.353 RESID 26 (Q): N 116.350 116.350 117.019 -0.669 RESID 26 (Q): HA 3.936 3.936 4.040 -0.104 RESID 26 (Q): C 176.305 176.305 176.963 -0.658 RESID 26 (Q): CA 57.503 57.503 57.611 -0.108 RESID 26 (Q): CB 30.207 30.207 29.430 0.777 RESID 26 (Q): H 7.524 7.524 8.060 -0.536 RESID 27 (H): N 116.017 116.017 119.006 -2.989 RESID 27 (H): HA 4.930 4.930 5.091 -0.161 RESID 27 (H): CA 53.054 53.054 52.925 0.130 RESID 27 (H): CB 30.747 30.747 29.502 1.245 RESID 27 (H): H 8.284 8.284 8.135 0.149 RESID 28 (P): HA 4.581 4.581 4.561 0.020 RESID 28 (P): CA 64.919 64.919 64.586 0.333 RESID 28 (P): CB 32.455 32.455 32.204 0.251 RESID 29 (T): N 107.011 107.011 107.788 -0.777 RESID 29 (T): HA 4.599 4.599 4.368 0.231 RESID 29 (T): C 172.884 172.884 173.788 -0.904 RESID 29 (T): CA 60.810 60.810 61.551 -0.741 RESID 29 (T): CB 68.531 68.531 68.493 0.037 RESID 29 (T): H 7.890 7.890 8.402 -0.512 RESID 30 (K): N 117.679 117.679 121.218 -3.539 RESID 30 (K): HA 4.858 4.858 5.077 -0.219 RESID 30 (K): C 174.310 174.310 174.549 -0.239 RESID 30 (K): CA 53.751 53.751 53.830 -0.079 RESID 30 (K): CB 35.804 35.804 36.059 -0.255 RESID 30 (K): H 7.441 7.441 7.612 -0.171 RESID 31 (I): N 122.849 122.849 122.951 -0.102 RESID 31 (I): HA 4.105 4.105 4.386 -0.281 RESID 31 (I): CA 54.801 54.801 56.120 -1.319 RESID 31 (I): CB 38.265 38.265 38.630 -0.365 RESID 31 (I): H 9.304 9.304 8.891 0.413 RESID 32 (P): HA 5.159 5.159 4.955 0.204 RESID 32 (P): C 174.164 174.164 175.661 -1.497 RESID 32 (P): CA 61.503 61.503 61.793 -0.290 RESID 32 (P): CB 31.145 31.145 30.628 0.517 RESID 33 (V): N 125.606 125.606 126.162 -0.556 RESID 33 (V): HA 5.213 5.213 4.931 0.282 RESID 33 (V): C 173.654 173.654 174.035 -0.381 RESID 33 (V): CA 60.044 60.044 59.685 0.359 RESID 33 (V): CB 35.604 35.604 35.879 -0.275 RESID 33 (V): H 9.424 9.424 8.454 0.970 RESID 34 (I): N 128.241 128.241 129.140 -0.899 RESID 34 (I): HA 4.833 4.833 4.631 0.202 RESID 34 (I): C 175.605 175.605 174.954 0.651 RESID 34 (I): CA 56.765 56.765 58.522 -1.756 RESID 34 (I): CB 36.799 36.799 37.969 -1.170 RESID 34 (I): H 8.721 8.721 8.895 -0.174 RESID 35 (I): N 125.650 125.650 128.187 -2.537 RESID 35 (I): HA 4.836 4.836 4.587 0.249 RESID 35 (I): C 174.887 174.887 174.311 0.576 RESID 35 (I): CA 60.945 60.945 60.298 0.647 RESID 35 (I): CB 39.210 39.210 39.504 -0.294 RESID 35 (I): H 9.034 9.034 8.875 0.159 RESID 36 (E): N 122.657 122.657 127.333 -4.676 RESID 36 (E): HA 4.861 4.861 4.881 -0.020 RESID 36 (E): C 173.848 173.848 174.696 -0.848 RESID 36 (E): CA 53.932 53.932 53.882 0.050 RESID 36 (E): CB 35.282 35.282 34.487 0.795 RESID 36 (E): H 8.303 8.303 8.647 -0.344 RESID 37 (R): N 123.228 123.228 126.379 -3.151 RESID 37 (R): HA 2.726 2.726 3.656 -0.930 RESID 37 (R): C 176.359 176.359 176.003 0.356 RESID 37 (R): CA 56.359 56.359 56.339 0.020 RESID 37 (R): CB 31.341 31.341 30.830 0.511 RESID 37 (R): H 8.856 8.856 8.706 0.150 RESID 38 (Y): N 128.981 128.981 128.217 0.764 RESID 38 (Y): HA 4.352 4.352 4.433 -0.081 RESID 38 (Y): C 177.316 177.316 176.879 0.437 RESID 38 (Y): CA 57.712 57.712 57.501 0.211 RESID 38 (Y): CB 39.472 39.472 40.038 -0.566 RESID 38 (Y): H 8.628 8.628 8.258 0.370 RESID 39 (K): N 130.635 130.635 127.004 3.631 RESID 39 (K): HA 3.822 3.822 3.825 -0.003 RESID 39 (K): CA 58.887 58.887 58.089 0.798 RESID 39 (K): CB 31.771 31.771 31.639 0.132 RESID 39 (K): H 8.594 8.594 8.695 -0.101 RESID 40 (G): C 173.447 173.447 173.159 0.288 RESID 40 (G): CA 44.663 44.663 43.291 1.372 RESID 40 (G): H 5.188 5.188 5.904 -0.716 RESID 41 (E): N 122.836 122.836 121.394 1.442 RESID 41 (E): HA 4.257 4.257 4.221 0.036 RESID 41 (E): C 176.524 176.524 175.722 0.802 RESID 41 (E): CA 56.525 56.525 56.669 -0.143 RESID 41 (E): CB 30.985 30.985 28.889 2.096 RESID 41 (E): H 7.380 7.380 7.410 -0.030 RESID 42 (K): N 124.040 124.040 125.338 -1.298 RESID 42 (K): HA 4.675 4.675 4.318 0.357 RESID 42 (K): C 177.538 177.538 177.982 -0.444 RESID 42 (K): CA 55.840 55.840 56.997 -1.157 RESID 42 (K): CB 34.979 34.979 32.817 2.162 RESID 42 (K): H 9.034 9.034 8.272 0.762 RESID 43 (Q): N 119.259 119.259 119.491 -0.232 RESID 43 (Q): HA 4.542 4.542 4.217 0.325 RESID 43 (Q): C 177.336 177.336 176.339 0.997 RESID 43 (Q): CA 57.673 57.673 57.443 0.230 RESID 43 (Q): CB 30.782 30.782 28.544 2.237 RESID 43 (Q): H 8.435 8.435 8.349 0.086 RESID 44 (L): N 120.760 120.760 123.601 -2.841 RESID 44 (L): HA 4.695 4.695 4.589 0.106 RESID 44 (L): CA 53.245 53.245 52.903 0.342 RESID 44 (L): CB 43.596 43.596 41.374 2.221 RESID 44 (L): H 9.126 9.126 7.895 1.231 RESID 45 (P): HA 4.717 4.717 4.576 0.141 RESID 45 (P): C 175.797 175.797 176.221 -0.424 RESID 45 (P): CA 62.111 62.111 62.188 -0.077 RESID 45 (P): CB 32.592 32.592 32.623 -0.031 RESID 46 (V): N 119.052 119.052 119.747 -0.695 RESID 46 (V): HA 3.867 3.867 4.409 -0.542 RESID 46 (V): C 175.640 175.640 175.875 -0.235 RESID 46 (V): CA 62.944 62.944 61.280 1.664 RESID 46 (V): CB 32.799 32.799 33.535 -0.736 RESID 46 (V): H 8.543 8.543 8.228 0.315 RESID 47 (L): N 130.203 130.203 128.664 1.539 RESID 47 (L): HA 4.309 4.309 4.459 -0.150 RESID 47 (L): C 176.198 176.198 177.271 -1.073 RESID 47 (L): CA 55.006 55.006 55.292 -0.286 RESID 47 (L): CB 43.832 43.832 42.420 1.412 RESID 47 (L): H 7.799 7.799 8.348 -0.549 RESID 48 (D): N 122.403 122.403 122.193 0.210 RESID 48 (D): HA 4.263 4.263 4.509 -0.246 RESID 48 (D): C 175.294 175.294 176.139 -0.845 RESID 48 (D): CA 55.832 55.832 55.939 -0.107 RESID 48 (D): CB 40.184 40.184 41.337 -1.153 RESID 48 (D): H 8.780 8.780 8.476 0.304 RESID 49 (K): N 119.569 119.569 116.084 3.485 RESID 49 (K): HA 4.585 4.585 4.598 -0.013 RESID 49 (K): C 174.678 174.678 175.513 -0.835 RESID 49 (K): CA 53.652 53.652 55.285 -1.633 RESID 49 (K): CB 35.945 35.945 34.814 1.131 RESID 49 (K): H 7.280 7.280 7.534 -0.254 RESID 50 (T): N 110.862 110.862 113.967 -3.105 RESID 50 (T): HA 4.811 4.811 4.834 -0.023 RESID 50 (T): C 172.425 172.425 173.880 -1.455 RESID 50 (T): CA 62.645 62.645 62.278 0.367 RESID 50 (T): CB 71.648 71.648 70.495 1.153 RESID 50 (T): H 8.042 8.042 8.264 -0.222 RESID 51 (K): N 120.008 120.008 123.559 -3.551 RESID 51 (K): HA 4.625 4.625 4.396 0.229 RESID 51 (K): C 175.082 175.082 175.416 -0.334 RESID 51 (K): CA 54.704 54.704 56.418 -1.714 RESID 51 (K): CB 32.376 32.376 32.624 -0.248 RESID 51 (K): H 7.119 7.119 7.696 -0.577 RESID 52 (F): N 122.640 122.640 123.315 -0.675 RESID 52 (F): HA 5.337 5.337 4.784 0.553 RESID 52 (F): C 174.213 174.213 174.837 -0.624 RESID 52 (F): CA 56.611 56.611 56.425 0.186 RESID 52 (F): CB 43.140 43.140 42.753 0.387 RESID 52 (F): H 9.709 9.709 9.094 0.615 RESID 53 (L): N 122.157 122.157 123.127 -0.970 RESID 53 (L): HA 4.947 4.947 4.899 0.048 RESID 53 (L): C 175.769 175.769 175.872 -0.103 RESID 53 (L): CA 52.957 52.957 53.817 -0.860 RESID 53 (L): CB 44.415 44.415 43.549 0.866 RESID 53 (L): H 8.959 8.959 8.472 0.487 RESID 54 (V): N 124.919 124.919 121.879 3.040 RESID 54 (V): HA 4.559 4.559 4.808 -0.249 RESID 54 (V): CA 59.130 59.130 58.149 0.981 RESID 54 (V): CB 34.968 34.968 33.920 1.048 RESID 54 (V): H 8.922 8.922 8.458 0.464 RESID 55 (P): HA 4.441 4.441 5.020 -0.579 RESID 55 (P): C 176.594 176.594 178.291 -1.697 RESID 55 (P): CA 64.315 64.315 62.144 2.171 RESID 55 (P): CB 32.665 32.665 32.839 -0.174 RESID 56 (D): N 120.522 120.522 123.301 -2.779 RESID 56 (D): HA 3.862 3.862 4.236 -0.374 RESID 56 (D): C 175.809 175.809 176.626 -0.817 RESID 56 (D): CA 56.749 56.749 57.417 -0.668 RESID 56 (D): CB 40.510 40.510 40.346 0.164 RESID 56 (D): H 8.347 8.347 8.430 -0.083 RESID 57 (H): N 113.482 113.482 115.847 -2.365 RESID 57 (H): HA 4.720 4.720 4.513 0.207 RESID 57 (H): C 176.507 176.507 174.780 1.727 RESID 57 (H): CA 55.589 55.589 55.657 -0.068 RESID 57 (H): CB 30.643 30.643 29.078 1.565 RESID 57 (H): H 7.557 7.557 8.309 -0.752 RESID 58 (V): N 123.279 123.279 121.136 2.143 RESID 58 (V): HA 3.836 3.836 4.086 -0.250 RESID 58 (V): C 175.019 175.019 174.251 0.768 RESID 58 (V): CA 62.823 62.823 60.346 2.477 RESID 58 (V): CB 32.310 32.310 34.644 -2.334 RESID 58 (V): H 7.345 7.345 7.821 -0.476 RESID 59 (N): N 123.781 123.781 119.749 4.032 RESID 59 (N): HA 5.126 5.126 5.182 -0.056 RESID 59 (N): C 176.558 176.558 176.044 0.514 RESID 59 (N): CA 51.485 51.485 51.314 0.171 RESID 59 (N): CB 40.107 40.107 41.277 -1.170 RESID 59 (N): H 8.735 8.735 8.146 0.589 RESID 60 (M): N 117.453 117.453 118.457 -1.004 RESID 60 (M): HA 4.395 4.395 4.194 0.201 RESID 60 (M): C 178.144 178.144 178.377 -0.233 RESID 60 (M): CA 57.097 57.097 57.015 0.082 RESID 60 (M): CB 30.140 30.140 30.899 -0.759 RESID 60 (M): H 8.227 8.227 8.183 0.044 RESID 61 (S): N 114.216 114.216 115.540 -1.324 RESID 61 (S): HA 4.111 4.111 4.127 -0.016 RESID 61 (S): C 177.335 177.335 176.910 0.425 RESID 61 (S): CA 61.590 61.590 62.298 -0.708 RESID 61 (S): CB 62.402 62.402 62.598 -0.196 RESID 61 (S): H 8.464 8.464 8.330 0.134 RESID 62 (E): N 123.004 123.004 120.938 2.066 RESID 62 (E): HA 4.047 4.047 4.077 -0.030 RESID 62 (E): C 178.686 178.686 178.947 -0.261 RESID 62 (E): CA 58.625 58.625 59.111 -0.486 RESID 62 (E): CB 29.654 29.654 29.546 0.108 RESID 62 (E): H 7.994 7.994 7.606 0.388 RESID 63 (L): N 120.818 120.818 122.107 -1.289 RESID 63 (L): HA 3.965 3.965 4.033 -0.068 RESID 63 (L): C 178.046 178.046 178.897 -0.851 RESID 63 (L): CA 57.920 57.920 57.866 0.054 RESID 63 (L): CB 41.624 41.624 41.527 0.097 RESID 63 (L): H 8.130 8.130 7.841 0.289 RESID 64 (I): N 118.528 118.528 119.470 -0.942 RESID 64 (I): HA 3.369 3.369 3.700 -0.331 RESID 64 (I): C 177.127 177.127 178.093 -0.966 RESID 64 (I): CA 66.678 66.678 64.852 1.826 RESID 64 (I): CB 38.444 38.444 36.518 1.926 RESID 64 (I): H 8.488 8.488 8.689 -0.201 RESID 65 (K): N 118.336 118.336 120.886 -2.550 RESID 65 (K): HA 3.701 3.701 4.033 -0.332 RESID 65 (K): C 179.291 179.291 179.340 -0.049 RESID 65 (K): CA 60.440 60.440 59.477 0.963 RESID 65 (K): CB 32.371 32.371 31.945 0.426 RESID 65 (K): H 7.347 7.347 7.824 -0.477 RESID 66 (I): N 120.171 120.171 121.246 -1.075 RESID 66 (I): HA 3.578 3.578 3.717 -0.139 RESID 66 (I): C 178.873 178.873 178.089 0.784 RESID 66 (I): CA 65.160 65.160 65.656 -0.496 RESID 66 (I): CB 38.633 38.633 38.084 0.549 RESID 66 (I): H 7.901 7.901 8.114 -0.213 RESID 67 (I): N 121.185 121.185 120.367 0.818 RESID 67 (I): HA 3.446 3.446 3.584 -0.138 RESID 67 (I): C 177.150 177.150 177.828 -0.678 RESID 67 (I): CA 62.806 62.806 64.472 -1.666 RESID 67 (I): CB 34.995 34.995 37.262 -2.267 RESID 67 (I): H 8.290 8.290 8.094 0.196 RESID 68 (R): N 119.173 119.173 119.030 0.143 RESID 68 (R): HA 2.931 2.931 3.764 -0.833 RESID 68 (R): C 178.496 178.496 178.695 -0.199 RESID 68 (R): CA 60.636 60.636 59.813 0.823 RESID 68 (R): CB 30.440 30.440 29.823 0.617 RESID 68 (R): H 8.438 8.438 8.343 0.095 RESID 69 (R): N 116.511 116.511 119.800 -3.289 RESID 69 (R): HA 4.134 4.134 3.968 0.166 RESID 69 (R): C 180.262 180.262 179.088 1.174 RESID 69 (R): CA 58.707 58.707 59.474 -0.767 RESID 69 (R): CB 29.953 29.953 30.260 -0.307 RESID 69 (R): H 7.497 7.497 8.402 -0.905 RESID 70 (R): N 123.297 123.297 119.443 3.854 RESID 70 (R): HA 4.016 4.016 4.136 -0.120 RESID 70 (R): C 178.700 178.700 178.206 0.494 RESID 70 (R): CA 59.460 59.460 58.635 0.825 RESID 70 (R): CB 30.312 30.312 29.876 0.436 RESID 70 (R): H 8.075 8.075 7.915 0.160 RESID 71 (L): N 116.829 116.829 119.830 -3.001 RESID 71 (L): HA 4.065 4.065 4.273 -0.208 RESID 71 (L): C 174.956 174.956 175.934 -0.978 RESID 71 (L): CA 55.126 55.126 54.758 0.368 RESID 71 (L): CB 43.246 43.246 42.585 0.661 RESID 71 (L): H 7.719 7.719 8.155 -0.436 RESID 72 (Q): N 114.991 114.991 115.220 -0.229 RESID 72 (Q): HA 3.836 3.836 3.885 -0.049 RESID 72 (Q): C 175.683 175.683 174.993 0.690 RESID 72 (Q): CA 56.325 56.325 56.041 0.284 RESID 72 (Q): CB 26.004 26.004 25.648 0.356 RESID 72 (Q): H 7.744 7.744 7.485 0.259 RESID 73 (L): N 115.045 115.045 119.649 -4.604 RESID 73 (L): HA 4.236 4.236 4.018 0.218 RESID 73 (L): C 178.762 178.762 177.197 1.565 RESID 73 (L): CA 54.386 54.386 55.028 -0.642 RESID 73 (L): CB 42.091 42.091 41.472 0.619 RESID 73 (L): H 7.500 7.500 7.522 -0.022 RESID 74 (N): N 121.700 121.700 123.846 -2.146 RESID 74 (N): HA 4.690 4.690 4.610 0.080 RESID 74 (N): C 176.617 176.617 175.691 0.926 RESID 74 (N): CA 52.685 52.685 53.462 -0.777 RESID 74 (N): CB 39.598 39.598 39.488 0.110 RESID 74 (N): H 9.045 9.045 8.524 0.521 RESID 75 (A): N 123.952 123.952 123.021 0.931 RESID 75 (A): HA 3.964 3.964 4.350 -0.386 RESID 75 (A): C 178.131 178.131 177.728 0.403 RESID 75 (A): CA 54.868 54.868 53.401 1.467 RESID 75 (A): CB 18.718 18.718 19.235 -0.517 RESID 75 (A): H 8.784 8.784 8.409 0.375 RESID 76 (N): N 112.295 112.295 117.283 -4.988 RESID 76 (N): HA 4.580 4.580 4.613 -0.033 RESID 76 (N): C 175.448 175.448 175.355 0.093 RESID 76 (N): CA 53.214 53.214 53.703 -0.489 RESID 76 (N): CB 38.320 38.320 38.337 -0.016 RESID 76 (N): H 8.391 8.391 8.633 -0.242 RESID 77 (Q): N 120.577 120.577 119.247 1.330 RESID 77 (Q): HA 4.273 4.273 4.679 -0.406 RESID 77 (Q): C 175.045 175.045 173.585 1.460 RESID 77 (Q): CA 55.805 55.805 55.180 0.625 RESID 77 (Q): CB 30.157 30.157 31.197 -1.040 RESID 77 (Q): H 7.552 7.552 7.537 0.015 RESID 78 (A): N 130.670 130.670 123.635 7.035 RESID 78 (A): HA 4.171 4.171 4.677 -0.506 RESID 78 (A): C 176.512 176.512 175.332 1.180 RESID 78 (A): CA 52.842 52.842 51.291 1.551 RESID 78 (A): CB 20.060 20.060 21.550 -1.490 RESID 78 (A): H 8.799 8.799 8.628 0.171 RESID 79 (F): N 119.325 119.325 116.666 2.659 RESID 79 (F): HA 4.434 4.434 4.871 -0.437 RESID 79 (F): C 171.726 171.726 172.503 -0.777 RESID 79 (F): CA 59.145 59.145 56.602 2.543 RESID 79 (F): CB 42.171 42.171 41.740 0.431 RESID 79 (F): H 7.664 7.664 8.163 -0.499 RESID 80 (F): N 126.314 126.314 117.373 8.941 RESID 80 (F): HA 4.392 4.392 4.556 -0.164 RESID 80 (F): C 177.169 177.169 173.349 3.820 RESID 80 (F): CA 56.653 56.653 56.217 0.437 RESID 80 (F): CB 41.933 41.933 43.267 -1.334 RESID 80 (F): H 8.508 8.508 8.686 -0.178 RESID 81 (L): N 121.426 121.426 121.722 -0.296 RESID 81 (L): HA 4.851 4.851 5.067 -0.216 RESID 81 (L): C 174.488 174.488 174.942 -0.454 RESID 81 (L): CA 53.197 53.197 54.050 -0.854 RESID 81 (L): CB 45.100 45.100 44.825 0.275 RESID 81 (L): H 8.229 8.229 8.490 -0.261 RESID 82 (L): N 125.155 125.155 127.361 -2.206 RESID 82 (L): HA 4.833 4.833 4.555 0.278 RESID 82 (L): C 177.166 177.166 175.417 1.749 RESID 82 (L): CA 54.197 54.197 54.061 0.136 RESID 82 (L): CB 43.442 43.442 43.300 0.142 RESID 82 (L): H 9.400 9.400 9.245 0.154 RESID 83 (V): N 123.886 123.886 123.986 -0.100 RESID 83 (V): HA 4.379 4.379 4.293 0.086 RESID 83 (V): C 175.810 175.810 176.825 -1.015 RESID 83 (V): CA 61.677 61.677 62.343 -0.666 RESID 83 (V): CB 33.758 33.758 31.925 1.833 RESID 83 (V): H 8.721 8.721 8.654 0.067 RESID 84 (N): N 126.474 126.474 126.032 0.442 RESID 84 (N): HA 4.396 4.396 4.529 -0.133 RESID 84 (N): C 175.164 175.164 175.115 0.049 RESID 84 (N): CA 54.738 54.738 55.218 -0.480 RESID 84 (N): CB 37.950 37.950 38.215 -0.265 RESID 84 (N): H 9.707 9.707 9.525 0.182 RESID 85 (G): N 101.296 101.296 104.198 -2.902 RESID 85 (G): C 173.680 173.680 173.148 0.532 RESID 85 (G): CA 45.603 45.603 44.646 0.957 RESID 85 (G): H 8.644 8.644 8.194 0.450 RESID 86 (H): N 117.238 117.238 118.981 -1.743 RESID 86 (H): HA 5.017 5.017 4.674 0.343 RESID 86 (H): C 173.841 173.841 173.933 -0.092 RESID 86 (H): CA 53.796 53.796 54.566 -0.770 RESID 86 (H): CB 31.280 31.280 32.195 -0.915 RESID 86 (H): H 7.918 7.918 8.370 -0.452 RESID 87 (S): N 118.179 118.179 120.641 -2.462 RESID 87 (S): HA 4.699 4.699 4.553 0.146 RESID 87 (S): C 175.904 175.904 174.526 1.378 RESID 87 (S): CA 58.271 58.271 58.182 0.089 RESID 87 (S): CB 63.735 63.735 61.431 2.304 RESID 87 (S): H 8.977 8.977 8.809 0.169 RESID 88 (M): N 125.472 125.472 121.299 4.173 RESID 88 (M): HA 4.830 4.830 4.651 0.179 RESID 88 (M): C 176.419 176.419 175.385 1.034 RESID 88 (M): CA 54.899 54.899 55.459 -0.560 RESID 88 (M): CB 33.336 33.336 33.279 0.057 RESID 88 (M): H 9.184 9.184 8.070 1.114 RESID 89 (V): N 120.747 120.747 121.403 -0.656 RESID 89 (V): HA 4.232 4.232 4.224 0.008 RESID 89 (V): C 175.958 175.958 175.393 0.565 RESID 89 (V): CA 63.154 63.154 61.667 1.487 RESID 89 (V): CB 31.878 31.878 33.044 -1.166 RESID 89 (V): H 8.233 8.233 7.694 0.539 RESID 90 (S): N 117.362 117.362 122.089 -4.727 RESID 90 (S): HA 4.590 4.590 4.657 -0.067 RESID 90 (S): C 175.741 175.741 176.079 -0.338 RESID 90 (S): CA 57.717 57.717 57.282 0.435 RESID 90 (S): CB 63.223 63.223 64.296 -1.073 RESID 90 (S): H 8.482 8.482 8.418 0.064 RESID 91 (V): N 120.466 120.466 124.204 -3.738 RESID 91 (V): HA 4.047 4.047 3.798 0.249 RESID 91 (V): C 176.329 176.329 176.208 0.121 RESID 91 (V): CA 63.492 63.492 64.621 -1.129 RESID 91 (V): CB 32.568 32.568 31.665 0.904 RESID 91 (V): H 8.188 8.188 8.826 -0.638 RESID 92 (S): N 116.398 116.398 113.507 2.891 RESID 92 (S): HA 4.636 4.636 4.612 0.024 RESID 92 (S): C 174.159 174.159 174.082 0.077 RESID 92 (S): CA 57.805 57.805 58.758 -0.953 RESID 92 (S): CB 63.046 63.046 63.270 -0.224 RESID 92 (S): H 8.370 8.370 8.213 0.157 RESID 93 (T): N 119.211 119.211 120.471 -1.260 RESID 93 (T): HA 4.484 4.484 4.700 -0.216 RESID 93 (T): CA 60.884 60.884 60.742 0.142 RESID 93 (T): CB 70.609 70.609 68.909 1.700 RESID 93 (T): H 7.416 7.416 7.660 -0.244 RESID 94 (P): HA 4.440 4.440 4.712 -0.272 RESID 94 (P): C 178.775 178.775 177.488 1.287 RESID 94 (P): CA 62.943 62.943 62.398 0.545 RESID 94 (P): CB 32.649 32.649 32.425 0.224 RESID 95 (I): N 124.174 124.174 124.182 -0.008 RESID 95 (I): HA 3.949 3.949 3.872 0.077 RESID 95 (I): C 176.498 176.498 176.891 -0.393 RESID 95 (I): CA 63.904 63.904 61.916 1.988 RESID 95 (I): CB 38.182 38.182 38.134 0.048 RESID 95 (I): H 9.305 9.305 8.534 0.771 RESID 96 (S): N 116.920 116.920 116.244 0.676 RESID 96 (S): HA 4.029 4.029 4.180 -0.151 RESID 96 (S): C 176.574 176.574 176.653 -0.079 RESID 96 (S): CA 61.356 61.356 62.112 -0.756 RESID 96 (S): CB 61.723 61.723 62.380 -0.657 RESID 96 (S): H 8.335 8.335 8.354 -0.019 RESID 97 (E): N 123.255 123.255 122.419 0.836 RESID 97 (E): HA 4.278 4.278 4.193 0.085 RESID 97 (E): C 179.716 179.716 179.123 0.593 RESID 97 (E): CA 58.792 58.792 58.868 -0.076 RESID 97 (E): CB 29.562 29.562 29.163 0.399 RESID 97 (E): H 7.376 7.376 7.855 -0.479 RESID 98 (V): N 121.137 121.137 120.266 0.871 RESID 98 (V): HA 3.802 3.802 3.697 0.105 RESID 98 (V): C 177.637 177.637 178.129 -0.492 RESID 98 (V): CA 65.824 65.824 66.049 -0.225 RESID 98 (V): CB 32.154 32.154 30.848 1.306 RESID 98 (V): H 7.387 7.387 7.932 -0.545 RESID 99 (Y): N 118.927 118.927 121.598 -2.671 RESID 99 (Y): HA 3.990 3.990 4.045 -0.055 RESID 99 (Y): C 176.081 176.081 177.165 -1.084 RESID 99 (Y): CA 62.223 62.223 61.529 0.694 RESID 99 (Y): CB 38.982 38.982 38.313 0.669 RESID 99 (Y): H 9.048 9.048 8.445 0.603 RESID 100 (E): N 113.894 113.894 116.500 -2.606 RESID 100 (E): HA 3.846 3.846 3.633 0.213 RESID 100 (E): C 177.989 177.989 178.137 -0.148 RESID 100 (E): CA 59.087 59.087 58.106 0.981 RESID 100 (E): CB 29.382 29.382 28.812 0.570 RESID 100 (E): H 7.422 7.422 7.944 -0.522 RESID 101 (S): N 108.991 108.991 113.689 -4.698 RESID 101 (S): HA 4.524 4.524 4.392 0.132 RESID 101 (S): C 176.628 176.628 175.108 1.520 RESID 101 (S): CA 60.349 60.349 60.237 0.112 RESID 101 (S): CB 64.741 64.741 63.908 0.833 RESID 101 (S): H 7.424 7.424 7.830 -0.406 RESID 102 (E): N 116.533 116.533 119.249 -2.716 RESID 102 (E): HA 4.744 4.744 4.590 0.154 RESID 102 (E): C 176.774 176.774 175.434 1.340 RESID 102 (E): CA 55.581 55.581 55.666 -0.085 RESID 102 (E): CB 30.697 30.697 31.037 -0.340 RESID 102 (E): H 8.487 8.487 7.694 0.793 RESID 103 (K): N 118.370 118.370 119.893 -1.523 RESID 103 (K): HA 4.178 4.178 4.079 0.099 RESID 103 (K): C 175.018 175.018 176.678 -1.660 RESID 103 (K): CA 57.329 57.329 57.076 0.253 RESID 103 (K): CB 32.186 32.186 31.782 0.404 RESID 103 (K): H 7.831 7.831 7.625 0.206 RESID 104 (D): N 123.500 123.500 125.091 -1.591 RESID 104 (D): HA 4.755 4.755 4.709 0.046 RESID 104 (D): C 177.383 177.383 177.616 -0.233 RESID 104 (D): CA 53.846 53.846 54.048 -0.202 RESID 104 (D): CB 43.411 43.411 42.614 0.797 RESID 104 (D): H 9.041 9.041 8.237 0.804 RESID 105 (E): N 125.448 125.448 119.790 5.658 RESID 105 (E): HA 4.180 4.180 4.122 0.058 RESID 105 (E): C 177.519 177.519 176.521 0.998 RESID 105 (E): CA 59.529 59.529 59.073 0.456 RESID 105 (E): CB 30.044 30.044 29.569 0.475 RESID 105 (E): H 8.906 8.906 8.851 0.055 RESID 106 (D): N 118.824 118.824 116.569 2.255 RESID 106 (D): HA 4.179 4.179 4.611 -0.432 RESID 106 (D): C 176.223 176.223 176.969 -0.746 RESID 106 (D): CA 54.756 54.756 53.538 1.218 RESID 106 (D): CB 39.999 39.999 39.938 0.061 RESID 106 (D): H 10.036 10.036 8.132 1.904 RESID 107 (G): N 105.866 105.866 107.796 -1.930 RESID 107 (G): C 175.136 175.136 173.693 1.443 RESID 107 (G): CA 45.222 45.222 45.415 -0.193 RESID 107 (G): H 8.001 8.001 7.873 0.128 RESID 108 (F): N 123.820 123.820 120.839 2.981 RESID 108 (F): HA 4.662 4.662 4.804 -0.142 RESID 108 (F): C 174.899 174.899 174.101 0.798 RESID 108 (F): CA 60.238 60.238 58.017 2.221 RESID 108 (F): CB 40.365 40.365 41.390 -1.025 RESID 108 (F): H 9.912 9.912 8.063 1.849 RESID 109 (L): N 120.130 120.130 122.707 -2.577 RESID 109 (L): HA 5.030 5.030 4.877 0.153 RESID 109 (L): C 173.916 173.916 174.879 -0.963 RESID 109 (L): CA 53.424 53.424 54.017 -0.593 RESID 109 (L): CB 45.203 45.203 44.718 0.485 RESID 109 (L): H 7.997 7.997 8.760 -0.763 RESID 110 (Y): N 126.579 126.579 124.602 1.977 RESID 110 (Y): HA 5.003 5.003 4.753 0.250 RESID 110 (Y): C 176.671 176.671 175.039 1.632 RESID 110 (Y): CA 59.058 59.058 57.888 1.171 RESID 110 (Y): CB 39.556 39.556 41.752 -2.196 RESID 110 (Y): H 9.377 9.377 8.848 0.529 RESID 111 (M): N 119.240 119.240 119.645 -0.405 RESID 111 (M): HA 5.486 5.486 5.273 0.213 RESID 111 (M): C 175.695 175.695 174.348 1.347 RESID 111 (M): CA 54.124 54.124 54.862 -0.738 RESID 111 (M): CB 36.960 36.960 37.488 -0.528 RESID 111 (M): H 9.658 9.658 8.806 0.852 RESID 112 (V): N 119.865 119.865 117.971 1.894 RESID 112 (V): HA 5.963 5.963 5.595 0.368 RESID 112 (V): C 175.058 175.058 174.441 0.617 RESID 112 (V): CA 58.911 58.911 59.374 -0.463 RESID 112 (V): CB 36.051 36.051 34.815 1.236 RESID 112 (V): H 8.794 8.794 9.202 -0.408 RESID 113 (Y): N 119.664 119.664 120.768 -1.104 RESID 113 (Y): HA 6.118 6.118 5.628 0.490 RESID 113 (Y): C 173.375 173.375 173.421 -0.046 RESID 113 (Y): CA 54.153 54.153 55.007 -0.854 RESID 113 (Y): CB 43.312 43.312 41.916 1.396 RESID 113 (Y): H 8.315 8.315 8.428 -0.113 RESID 114 (A): N 119.763 119.763 121.412 -1.649 RESID 114 (A): HA 4.800 4.800 5.030 -0.230 RESID 114 (A): C 176.216 176.216 175.191 1.025 RESID 114 (A): CA 51.132 51.132 51.995 -0.863 RESID 114 (A): CB 24.596 24.596 22.401 2.195 RESID 114 (A): H 8.465 8.465 8.807 -0.342 RESID 115 (S): N 114.763 114.763 115.817 -1.054 RESID 115 (S): HA 4.496 4.496 4.864 -0.368 RESID 115 (S): C 172.671 172.671 173.528 -0.857 RESID 115 (S): CA 58.651 58.651 57.369 1.282 RESID 115 (S): CB 63.526 63.526 61.814 1.712 RESID 115 (S): H 9.915 9.915 8.790 1.125 RESID 116 (Q): N 116.611 116.611 122.606 -5.995 RESID 116 (Q): HA 4.484 4.484 4.680 -0.196 RESID 116 (Q): C 172.733 172.733 173.652 -0.919 RESID 116 (Q): CA 53.926 53.926 55.552 -1.626 RESID 116 (Q): CB 32.358 32.358 29.976 2.382 RESID 116 (Q): H 7.219 7.219 7.937 -0.718 RESID 117 (E): N 117.623 117.623 120.473 -2.850 RESID 117 (E): HA 3.287 3.287 3.950 -0.663 RESID 117 (E): C 175.168 175.168 175.687 -0.519 RESID 117 (E): CA 56.882 56.882 56.743 0.139 RESID 117 (E): CB 30.522 30.522 30.103 0.419 RESID 117 (E): H 7.882 7.882 8.838 -0.956 RESID 118 (T): N 109.820 109.820 112.292 -2.472 RESID 118 (T): HA 4.066 4.066 4.479 -0.413 RESID 118 (T): C 172.355 172.355 173.968 -1.613 RESID 118 (T): CA 60.029 60.029 61.349 -1.320 RESID 118 (T): CB 70.480 70.480 70.082 0.399 RESID 118 (T): H 6.992 6.992 7.574 -0.582 N HA C CA CB H RESID 3 (M): -1.698 -0.139 1.366 0.077 -2.251 0.145 RESID 4 (G): -2.766 ----- 0.452 0.720 ----- -0.093 RESID 5 (K): -5.577 -0.218 1.083 0.833 1.951 0.310 RESID 6 (T): -2.674 0.088 -0.283 0.293 -0.302 0.044 RESID 7 (F): 5.147 -0.214 0.825 2.729 1.321 1.049 RESID 8 (K): -3.583 0.081 -2.912 2.036 2.241 1.989 RESID 9 (Q): -4.394 0.040 0.231 -1.062 0.837 -0.197 RESID 10 (R): 1.981 0.066 2.346 0.350 0.715 0.168 RESID 11 (R): 1.553 -0.281 ----- -0.378 1.651 -0.103 RESID 12 (T): -2.664 0.046 -0.676 -1.632 0.605 0.344 RESID 13 (F): 0.198 -0.203 -0.976 0.213 0.125 0.290 RESID 14 (E): -3.097 -0.239 0.983 0.470 0.134 0.129 RESID 15 (Q): 1.191 -0.342 -1.256 -0.185 0.885 -0.805 RESID 16 (R): 0.925 0.104 -1.375 1.874 0.393 0.720 RESID 17 (V): -0.133 0.141 2.012 0.027 0.762 0.331 RESID 18 (E): 0.231 0.410 -0.625 -1.422 -0.085 -0.824 RESID 19 (D): 1.286 0.026 1.456 0.303 0.709 0.744 RESID 20 (V): -0.268 -0.174 -1.771 -0.149 -0.148 -0.228 RESID 21 (R): 1.929 -0.151 1.439 0.876 0.701 -0.242 RESID 22 (L): -3.571 -0.032 1.555 0.042 0.578 -0.026 RESID 23 (I): 1.506 0.091 -0.704 -2.279 1.304 -0.357 RESID 24 (R): 2.448 -0.059 -0.306 -1.005 -0.793 0.309 RESID 25 (E): -1.170 -0.082 0.373 0.384 0.273 -0.353 RESID 26 (Q): -0.669 -0.104 -0.658 -0.108 0.777 -0.536 RESID 27 (H): -2.989 -0.161 ----- 0.130 1.245 0.149 RESID 28 (P): ----- 0.020 ----- 0.333 0.251 ----- RESID 29 (T): -0.777 0.231 -0.904 -0.741 0.037 -0.512 RESID 30 (K): -3.539 -0.219 -0.239 -0.079 -0.255 -0.171 RESID 31 (I): -0.102 -0.281 ----- -1.319 -0.365 0.413 RESID 32 (P): ----- 0.204 -1.497 -0.290 0.517 ----- RESID 33 (V): -0.556 0.282 -0.381 0.359 -0.275 0.970 RESID 34 (I): -0.899 0.202 0.651 -1.756 -1.170 -0.174 RESID 35 (I): -2.537 0.249 0.576 0.647 -0.294 0.159 RESID 36 (E): -4.676 -0.020 -0.848 0.050 0.795 -0.344 RESID 37 (R): -3.151 -0.930 0.356 0.020 0.511 0.150 RESID 38 (Y): 0.764 -0.081 0.437 0.211 -0.566 0.370 RESID 39 (K): 3.631 -0.003 ----- 0.798 0.132 -0.101 RESID 40 (G): ----- ----- 0.288 1.372 ----- -0.716 RESID 41 (E): 1.442 0.036 0.802 -0.143 2.096 -0.030 RESID 42 (K): -1.298 0.357 -0.444 -1.157 2.162 0.762 RESID 43 (Q): -0.232 0.325 0.997 0.230 2.237 0.086 RESID 44 (L): -2.841 0.106 ----- 0.342 2.221 1.231 RESID 45 (P): ----- 0.141 -0.424 -0.077 -0.031 ----- RESID 46 (V): -0.695 -0.542 -0.235 1.664 -0.736 0.315 RESID 47 (L): 1.539 -0.150 -1.073 -0.286 1.412 -0.549 RESID 48 (D): 0.210 -0.246 -0.845 -0.107 -1.153 0.304 RESID 49 (K): 3.485 -0.013 -0.835 -1.633 1.131 -0.254 RESID 50 (T): -3.105 -0.023 -1.455 0.367 1.153 -0.222 RESID 51 (K): -3.551 0.229 -0.334 -1.714 -0.248 -0.577 RESID 52 (F): -0.675 0.553 -0.624 0.186 0.387 0.615 RESID 53 (L): -0.970 0.048 -0.103 -0.860 0.866 0.487 RESID 54 (V): 3.040 -0.249 ----- 0.981 1.048 0.464 RESID 55 (P): ----- -0.579 -1.697 2.171 -0.174 ----- RESID 56 (D): -2.779 -0.374 -0.817 -0.668 0.164 -0.083 RESID 57 (H): -2.365 0.207 1.727 -0.068 1.565 -0.752 RESID 58 (V): 2.143 -0.250 0.768 2.477 -2.334 -0.476 RESID 59 (N): 4.032 -0.056 0.514 0.171 -1.170 0.589 RESID 60 (M): -1.004 0.201 -0.233 0.082 -0.759 0.044 RESID 61 (S): -1.324 -0.016 0.425 -0.708 -0.196 0.134 RESID 62 (E): 2.066 -0.030 -0.261 -0.486 0.108 0.388 RESID 63 (L): -1.289 -0.068 -0.851 0.054 0.097 0.289 RESID 64 (I): -0.942 -0.331 -0.966 1.826 1.926 -0.201 RESID 65 (K): -2.550 -0.332 -0.049 0.963 0.426 -0.477 RESID 66 (I): -1.075 -0.139 0.784 -0.496 0.549 -0.213 RESID 67 (I): 0.818 -0.138 -0.678 -1.666 -2.267 0.196 RESID 68 (R): 0.143 -0.833 -0.199 0.823 0.617 0.095 RESID 69 (R): -3.289 0.166 1.174 -0.767 -0.307 -0.905 RESID 70 (R): 3.854 -0.120 0.494 0.825 0.436 0.160 RESID 71 (L): -3.001 -0.208 -0.978 0.368 0.661 -0.436 RESID 72 (Q): -0.229 -0.049 0.690 0.284 0.356 0.259 RESID 73 (L): -4.604 0.218 1.565 -0.642 0.619 -0.022 RESID 74 (N): -2.146 0.080 0.926 -0.777 0.110 0.521 RESID 75 (A): 0.931 -0.386 0.403 1.467 -0.517 0.375 RESID 76 (N): -4.988 -0.033 0.093 -0.489 -0.016 -0.242 RESID 77 (Q): 1.330 -0.406 1.460 0.625 -1.040 0.015 RESID 78 (A): 7.035 -0.506 1.180 1.551 -1.490 0.171 RESID 79 (F): 2.659 -0.437 -0.777 2.543 0.431 -0.499 RESID 80 (F): 8.941 -0.164 3.820 0.437 -1.334 -0.178 RESID 81 (L): -0.296 -0.216 -0.454 -0.854 0.275 -0.261 RESID 82 (L): -2.206 0.278 1.749 0.136 0.142 0.154 RESID 83 (V): -0.100 0.086 -1.015 -0.666 1.833 0.067 RESID 84 (N): 0.442 -0.133 0.049 -0.480 -0.265 0.182 RESID 85 (G): -2.902 ----- 0.532 0.957 ----- 0.450 RESID 86 (H): -1.743 0.343 -0.092 -0.770 -0.915 -0.452 RESID 87 (S): -2.462 0.146 1.378 0.089 2.304 0.169 RESID 88 (M): 4.173 0.179 1.034 -0.560 0.057 1.114 RESID 89 (V): -0.656 0.008 0.565 1.487 -1.166 0.539 RESID 90 (S): -4.727 -0.067 -0.338 0.435 -1.073 0.064 RESID 91 (V): -3.738 0.249 0.121 -1.129 0.904 -0.638 RESID 92 (S): 2.891 0.024 0.077 -0.953 -0.224 0.157 RESID 93 (T): -1.260 -0.216 ----- 0.142 1.700 -0.244 RESID 94 (P): ----- -0.272 1.287 0.545 0.224 ----- RESID 95 (I): -0.008 0.077 -0.393 1.988 0.048 0.771 RESID 96 (S): 0.676 -0.151 -0.079 -0.756 -0.657 -0.019 RESID 97 (E): 0.836 0.085 0.593 -0.076 0.399 -0.479 RESID 98 (V): 0.871 0.105 -0.492 -0.225 1.306 -0.545 RESID 99 (Y): -2.671 -0.055 -1.084 0.694 0.669 0.603 RESID 100 (E): -2.606 0.213 -0.148 0.981 0.570 -0.522 RESID 101 (S): -4.698 0.132 1.520 0.112 0.833 -0.406 RESID 102 (E): -2.716 0.154 1.340 -0.085 -0.340 0.793 RESID 103 (K): -1.523 0.099 -1.660 0.253 0.404 0.206 RESID 104 (D): -1.591 0.046 -0.233 -0.202 0.797 0.804 RESID 105 (E): 5.658 0.058 0.998 0.456 0.475 0.055 RESID 106 (D): 2.255 -0.432 -0.746 1.218 0.061 1.904 RESID 107 (G): -1.930 ----- 1.443 -0.193 ----- 0.128 RESID 108 (F): 2.981 -0.142 0.798 2.221 -1.025 1.849 RESID 109 (L): -2.577 0.153 -0.963 -0.593 0.485 -0.763 RESID 110 (Y): 1.977 0.250 1.632 1.171 -2.196 0.529 RESID 111 (M): -0.405 0.213 1.347 -0.738 -0.528 0.852 RESID 112 (V): 1.894 0.368 0.617 -0.463 1.236 -0.408 RESID 113 (Y): -1.104 0.490 -0.046 -0.854 1.396 -0.113 RESID 114 (A): -1.649 -0.230 1.025 -0.863 2.195 -0.342 RESID 115 (S): -1.054 -0.368 -0.857 1.282 1.712 1.125 RESID 116 (Q): -5.995 -0.196 -0.919 -1.626 2.382 -0.718 RESID 117 (E): -2.850 -0.663 -0.519 0.139 0.419 -0.956 RESID 118 (T): -2.472 -0.413 -1.613 -1.320 0.399 -0.582 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 110 Average Difference: 0.557 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 121 Average Difference: 0.044 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 109 Average Difference: -0.112 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 117 Average Difference: -0.101 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 113 Average Difference: -0.317 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 111 Average Difference: -0.085 +/- 0.568 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.376 -0.040 RESID 2 (A): C 177.974 177.974 177.026 0.948 RESID 2 (A): CA 52.785 52.785 52.524 0.261 RESID 2 (A): CB 19.444 19.444 18.997 0.447 RESID 3 (M): N 119.311 119.311 125.035 -5.724 RESID 3 (M): HA 4.451 4.451 4.608 -0.157 RESID 3 (M): C 176.913 176.913 175.324 1.589 RESID 3 (M): CA 55.679 55.679 54.906 0.773 RESID 3 (M): CB 32.590 32.590 34.432 -1.842 RESID 3 (M): H 8.638 8.638 8.221 0.417 RESID 4 (G): N 110.281 110.281 111.460 -1.179 RESID 4 (G): C 174.180 174.180 174.104 0.076 RESID 4 (G): CA 45.495 45.495 44.927 0.568 RESID 4 (G): H 8.552 8.552 8.397 0.155 RESID 5 (K): N 120.818 120.818 126.195 -5.377 RESID 5 (K): HA 4.509 4.509 4.459 0.050 RESID 5 (K): C 177.605 177.605 176.986 0.619 RESID 5 (K): CA 56.134 56.134 56.096 0.038 RESID 5 (K): CB 34.813 34.813 33.163 1.650 RESID 5 (K): H 8.133 8.133 8.189 -0.056 RESID 6 (T): N 114.781 114.781 113.400 1.381 RESID 6 (T): HA 4.421 4.421 4.263 0.158 RESID 6 (T): C 175.524 175.524 175.809 -0.285 RESID 6 (T): CA 61.127 61.127 60.926 0.201 RESID 6 (T): CB 69.926 69.926 69.782 0.144 RESID 6 (T): H 8.483 8.483 7.915 0.568 RESID 7 (F): N 125.552 125.552 120.424 5.128 RESID 7 (F): HA 4.005 4.005 4.097 -0.092 RESID 7 (F): C 177.397 177.397 177.356 0.041 RESID 7 (F): CA 63.393 63.393 61.711 1.682 RESID 7 (F): CB 39.567 39.567 37.879 1.688 RESID 7 (F): H 10.245 10.245 8.799 1.446 RESID 8 (K): N 114.053 114.053 119.270 -5.217 RESID 8 (K): HA 3.835 3.835 4.178 -0.343 RESID 8 (K): C 175.520 175.520 178.266 -2.746 RESID 8 (K): CA 59.993 59.993 59.040 0.953 RESID 8 (K): CB 33.689 33.689 32.084 1.605 RESID 8 (K): H 8.775 8.775 7.424 1.351 RESID 9 (Q): N 113.516 113.516 116.776 -3.260 RESID 9 (Q): HA 4.149 4.149 4.057 0.092 RESID 9 (Q): C 177.615 177.615 177.994 -0.379 RESID 9 (Q): CA 56.819 56.819 58.330 -1.511 RESID 9 (Q): CB 30.019 30.019 29.008 1.012 RESID 9 (Q): H 7.355 7.355 7.388 -0.033 RESID 10 (R): N 118.294 118.294 116.384 1.910 RESID 10 (R): HA 4.302 4.302 4.216 0.086 RESID 10 (R): C 179.380 179.380 177.400 1.980 RESID 10 (R): CA 57.268 57.268 57.351 -0.083 RESID 10 (R): CB 31.642 31.642 30.977 0.665 RESID 10 (R): H 7.936 7.936 7.903 0.033 RESID 11 (R): N 121.137 121.137 119.738 1.399 RESID 11 (R): HA 4.680 4.680 4.930 -0.250 RESID 11 (R): CA 53.453 53.453 55.049 -1.596 RESID 11 (R): CB 32.938 32.938 32.579 0.359 RESID 11 (R): H 7.390 7.390 7.783 -0.393 RESID 12 (T): N 116.819 116.819 119.787 -2.968 RESID 12 (T): HA 4.359 4.359 4.354 0.005 RESID 12 (T): C 174.989 174.989 175.985 -0.996 RESID 12 (T): CA 61.748 61.748 63.227 -1.480 RESID 12 (T): CB 71.068 71.068 70.355 0.713 RESID 12 (T): H 8.953 8.953 8.290 0.663 RESID 13 (F): N 123.200 123.200 123.628 -0.428 RESID 13 (F): HA 4.028 4.028 4.249 -0.221 RESID 13 (F): C 176.029 176.029 177.113 -1.084 RESID 13 (F): CA 62.864 62.864 62.414 0.450 RESID 13 (F): CB 39.560 39.560 39.329 0.231 RESID 13 (F): H 9.284 9.284 8.948 0.336 RESID 14 (E): N 115.414 115.414 117.540 -2.126 RESID 14 (E): HA 3.794 3.794 3.893 -0.099 RESID 14 (E): C 180.081 180.081 179.162 0.919 RESID 14 (E): CA 60.619 60.619 59.780 0.839 RESID 14 (E): CB 28.852 28.852 29.127 -0.275 RESID 14 (E): H 8.973 8.973 8.956 0.017 RESID 15 (Q): N 119.276 119.276 117.916 1.360 RESID 15 (Q): HA 4.000 4.000 4.098 -0.098 RESID 15 (Q): C 177.978 177.978 178.581 -0.603 RESID 15 (Q): CA 58.835 58.835 58.476 0.359 RESID 15 (Q): CB 29.370 29.370 28.552 0.818 RESID 15 (Q): H 7.756 7.756 7.887 -0.131 RESID 16 (R): N 121.336 121.336 121.380 -0.044 RESID 16 (R): HA 4.270 4.270 4.159 0.111 RESID 16 (R): C 177.416 177.416 178.718 -1.302 RESID 16 (R): CA 61.375 61.375 59.837 1.538 RESID 16 (R): CB 30.605 30.605 30.163 0.442 RESID 16 (R): H 8.645 8.645 8.180 0.465 RESID 17 (V): N 117.630 117.630 116.704 0.926 RESID 17 (V): HA 3.857 3.857 3.795 0.062 RESID 17 (V): C 179.748 179.748 177.601 2.147 RESID 17 (V): CA 65.726 65.726 65.520 0.206 RESID 17 (V): CB 32.194 32.194 31.278 0.916 RESID 17 (V): H 8.373 8.373 8.125 0.248 RESID 18 (E): N 120.864 120.864 120.481 0.383 RESID 18 (E): HA 4.302 4.302 3.924 0.378 RESID 18 (E): C 177.728 177.728 178.299 -0.571 RESID 18 (E): CA 58.486 58.486 59.782 -1.296 RESID 18 (E): CB 29.382 29.382 29.380 0.002 RESID 18 (E): H 7.368 7.368 7.887 -0.519 RESID 19 (D): N 121.425 121.425 120.124 1.301 RESID 19 (D): HA 4.434 4.434 4.430 0.004 RESID 19 (D): C 179.978 179.978 178.617 1.361 RESID 19 (D): CA 57.422 57.422 57.441 -0.019 RESID 19 (D): CB 41.287 41.287 41.173 0.114 RESID 19 (D): H 8.671 8.671 8.092 0.579 RESID 20 (V): N 119.730 119.730 120.159 -0.429 RESID 20 (V): HA 3.205 3.205 3.315 -0.110 RESID 20 (V): C 176.284 176.284 177.674 -1.390 RESID 20 (V): CA 66.315 66.315 67.001 -0.686 RESID 20 (V): CB 31.107 31.107 31.718 -0.611 RESID 20 (V): H 7.999 7.999 7.852 0.147 RESID 21 (R): N 121.455 121.455 119.565 1.890 RESID 21 (R): HA 3.814 3.814 3.949 -0.135 RESID 21 (R): C 180.120 180.120 178.575 1.545 RESID 21 (R): CA 59.830 59.830 58.858 0.972 RESID 21 (R): CB 29.946 29.946 29.047 0.898 RESID 21 (R): H 8.098 8.098 8.214 -0.116 RESID 22 (L): N 117.826 117.826 120.911 -3.085 RESID 22 (L): HA 4.049 4.049 4.069 -0.020 RESID 22 (L): C 180.115 180.115 178.540 1.575 RESID 22 (L): CA 57.790 57.790 57.906 -0.116 RESID 22 (L): CB 42.142 42.142 41.403 0.739 RESID 22 (L): H 8.207 8.207 7.909 0.298 RESID 23 (I): N 121.450 121.450 119.436 2.014 RESID 23 (I): HA 4.013 4.013 3.747 0.266 RESID 23 (I): C 178.149 178.149 177.696 0.453 RESID 23 (I): CA 62.171 62.171 63.346 -1.175 RESID 23 (I): CB 38.106 38.106 37.909 0.197 RESID 23 (I): H 8.105 8.105 7.945 0.160 RESID 24 (R): N 121.139 121.139 119.155 1.984 RESID 24 (R): HA 3.987 3.987 4.185 -0.198 RESID 24 (R): C 178.702 178.702 178.811 -0.109 RESID 24 (R): CA 57.718 57.718 58.991 -1.273 RESID 24 (R): CB 28.769 28.769 29.641 -0.872 RESID 24 (R): H 8.601 8.601 8.486 0.115 RESID 25 (E): N 118.054 118.054 120.164 -2.110 RESID 25 (E): HA 4.026 4.026 4.112 -0.086 RESID 25 (E): C 178.492 178.492 178.806 -0.314 RESID 25 (E): CA 58.780 58.780 58.824 -0.044 RESID 25 (E): CB 30.001 30.001 29.716 0.285 RESID 25 (E): H 7.423 7.423 7.761 -0.338 RESID 26 (Q): N 116.350 116.350 116.256 0.094 RESID 26 (Q): HA 3.936 3.936 4.063 -0.127 RESID 26 (Q): C 176.305 176.305 177.106 -0.801 RESID 26 (Q): CA 57.503 57.503 57.481 0.022 RESID 26 (Q): CB 30.207 30.207 29.765 0.442 RESID 26 (Q): H 7.524 7.524 7.695 -0.171 RESID 27 (H): N 116.017 116.017 118.938 -2.921 RESID 27 (H): HA 4.930 4.930 5.045 -0.115 RESID 27 (H): CA 53.054 53.054 53.392 -0.338 RESID 27 (H): CB 30.747 30.747 30.261 0.486 RESID 27 (H): H 8.284 8.284 8.172 0.112 RESID 28 (P): HA 4.581 4.581 4.576 0.005 RESID 28 (P): CA 64.919 64.919 64.576 0.343 RESID 28 (P): CB 32.455 32.455 32.319 0.136 RESID 29 (T): N 107.011 107.011 106.651 0.360 RESID 29 (T): HA 4.599 4.599 4.333 0.266 RESID 29 (T): C 172.884 172.884 173.892 -1.008 RESID 29 (T): CA 60.810 60.810 61.512 -0.702 RESID 29 (T): CB 68.531 68.531 68.449 0.082 RESID 29 (T): H 7.890 7.890 8.277 -0.387 RESID 30 (K): N 117.679 117.679 122.195 -4.516 RESID 30 (K): HA 4.858 4.858 5.022 -0.164 RESID 30 (K): C 174.310 174.310 174.972 -0.662 RESID 30 (K): CA 53.751 53.751 54.081 -0.330 RESID 30 (K): CB 35.804 35.804 34.950 0.854 RESID 30 (K): H 7.441 7.441 7.694 -0.253 RESID 31 (I): N 122.849 122.849 123.688 -0.839 RESID 31 (I): HA 4.105 4.105 4.416 -0.311 RESID 31 (I): CA 54.801 54.801 55.989 -1.188 RESID 31 (I): CB 38.265 38.265 37.883 0.382 RESID 31 (I): H 9.304 9.304 8.988 0.316 RESID 32 (P): HA 5.159 5.159 4.842 0.317 RESID 32 (P): C 174.164 174.164 176.352 -2.188 RESID 32 (P): CA 61.503 61.503 61.970 -0.467 RESID 32 (P): CB 31.145 31.145 30.138 1.007 RESID 33 (V): N 125.606 125.606 119.655 5.951 RESID 33 (V): HA 5.213 5.213 5.193 0.020 RESID 33 (V): C 173.654 173.654 174.189 -0.535 RESID 33 (V): CA 60.044 60.044 58.688 1.356 RESID 33 (V): CB 35.604 35.604 35.681 -0.077 RESID 33 (V): H 9.424 9.424 8.679 0.745 RESID 34 (I): N 128.241 128.241 123.177 5.064 RESID 34 (I): HA 4.833 4.833 4.851 -0.018 RESID 34 (I): C 175.605 175.605 175.024 0.581 RESID 34 (I): CA 56.765 56.765 58.125 -1.360 RESID 34 (I): CB 36.799 36.799 38.321 -1.522 RESID 34 (I): H 8.721 8.721 8.924 -0.203 RESID 35 (I): N 125.650 125.650 127.861 -2.211 RESID 35 (I): HA 4.836 4.836 4.646 0.190 RESID 35 (I): C 174.887 174.887 174.563 0.324 RESID 35 (I): CA 60.945 60.945 60.299 0.646 RESID 35 (I): CB 39.210 39.210 38.812 0.398 RESID 35 (I): H 9.034 9.034 9.022 0.012 RESID 36 (E): N 122.657 122.657 126.175 -3.518 RESID 36 (E): HA 4.861 4.861 4.806 0.056 RESID 36 (E): C 173.848 173.848 174.541 -0.693 RESID 36 (E): CA 53.932 53.932 54.002 -0.070 RESID 36 (E): CB 35.282 35.282 34.298 0.984 RESID 36 (E): H 8.303 8.303 8.313 -0.010 RESID 37 (R): N 123.228 123.228 123.527 -0.299 RESID 37 (R): HA 2.726 2.726 3.465 -0.739 RESID 37 (R): C 176.359 176.359 175.807 0.552 RESID 37 (R): CA 56.359 56.359 56.167 0.192 RESID 37 (R): CB 31.341 31.341 31.084 0.257 RESID 37 (R): H 8.856 8.856 8.623 0.233 RESID 38 (Y): N 128.981 128.981 125.718 3.263 RESID 38 (Y): HA 4.352 4.352 4.453 -0.101 RESID 38 (Y): C 177.316 177.316 177.010 0.306 RESID 38 (Y): CA 57.712 57.712 57.944 -0.232 RESID 38 (Y): CB 39.472 39.472 40.584 -1.112 RESID 38 (Y): H 8.628 8.628 8.195 0.433 RESID 39 (K): N 130.635 130.635 126.205 4.430 RESID 39 (K): HA 3.822 3.822 3.813 0.009 RESID 39 (K): CA 58.887 58.887 57.886 1.001 RESID 39 (K): CB 31.771 31.771 31.627 0.145 RESID 39 (K): H 8.594 8.594 7.751 0.843 RESID 40 (G): C 173.447 173.447 173.764 -0.317 RESID 40 (G): CA 44.663 44.663 44.080 0.583 RESID 40 (G): H 5.188 5.188 6.696 -1.508 RESID 41 (E): N 122.836 122.836 121.415 1.421 RESID 41 (E): HA 4.257 4.257 4.305 -0.048 RESID 41 (E): C 176.524 176.524 176.096 0.428 RESID 41 (E): CA 56.525 56.525 55.810 0.715 RESID 41 (E): CB 30.985 30.985 29.127 1.859 RESID 41 (E): H 7.380 7.380 7.474 -0.094 RESID 42 (K): N 124.040 124.040 127.429 -3.389 RESID 42 (K): HA 4.675 4.675 4.533 0.142 RESID 42 (K): C 177.538 177.538 176.802 0.736 RESID 42 (K): CA 55.840 55.840 56.528 -0.688 RESID 42 (K): CB 34.979 34.979 33.376 1.603 RESID 42 (K): H 9.034 9.034 8.718 0.316 RESID 43 (Q): N 119.259 119.259 117.890 1.369 RESID 43 (Q): HA 4.542 4.542 4.414 0.128 RESID 43 (Q): C 177.336 177.336 176.357 0.979 RESID 43 (Q): CA 57.673 57.673 56.448 1.225 RESID 43 (Q): CB 30.782 30.782 30.293 0.489 RESID 43 (Q): H 8.435 8.435 9.104 -0.669 RESID 44 (L): N 120.760 120.760 124.398 -3.638 RESID 44 (L): HA 4.695 4.695 4.683 0.012 RESID 44 (L): CA 53.245 53.245 53.122 0.123 RESID 44 (L): CB 43.596 43.596 41.320 2.276 RESID 44 (L): H 9.126 9.126 8.561 0.565 RESID 45 (P): HA 4.717 4.717 4.561 0.156 RESID 45 (P): C 175.797 175.797 176.409 -0.612 RESID 45 (P): CA 62.111 62.111 62.235 -0.124 RESID 45 (P): CB 32.592 32.592 32.493 0.099 RESID 46 (V): N 119.052 119.052 119.870 -0.818 RESID 46 (V): HA 3.867 3.867 4.534 -0.667 RESID 46 (V): C 175.640 175.640 176.362 -0.722 RESID 46 (V): CA 62.944 62.944 61.147 1.797 RESID 46 (V): CB 32.799 32.799 33.416 -0.617 RESID 46 (V): H 8.543 8.543 8.242 0.301 RESID 47 (L): N 130.203 130.203 123.953 6.250 RESID 47 (L): HA 4.309 4.309 4.510 -0.201 RESID 47 (L): C 176.198 176.198 177.520 -1.322 RESID 47 (L): CA 55.006 55.006 54.372 0.634 RESID 47 (L): CB 43.832 43.832 42.886 0.946 RESID 47 (L): H 7.799 7.799 8.634 -0.835 RESID 48 (D): N 122.403 122.403 122.899 -0.496 RESID 48 (D): HA 4.263 4.263 4.459 -0.196 RESID 48 (D): C 175.294 175.294 176.112 -0.818 RESID 48 (D): CA 55.832 55.832 56.435 -0.603 RESID 48 (D): CB 40.184 40.184 41.063 -0.879 RESID 48 (D): H 8.780 8.780 8.633 0.147 RESID 49 (K): N 119.569 119.569 116.974 2.595 RESID 49 (K): HA 4.585 4.585 4.527 0.058 RESID 49 (K): C 174.678 174.678 175.497 -0.819 RESID 49 (K): CA 53.652 53.652 55.249 -1.597 RESID 49 (K): CB 35.945 35.945 34.612 1.333 RESID 49 (K): H 7.280 7.280 7.457 -0.177 RESID 50 (T): N 110.862 110.862 113.838 -2.976 RESID 50 (T): HA 4.811 4.811 4.810 0.001 RESID 50 (T): C 172.425 172.425 174.316 -1.891 RESID 50 (T): CA 62.645 62.645 62.492 0.153 RESID 50 (T): CB 71.648 71.648 70.317 1.331 RESID 50 (T): H 8.042 8.042 8.349 -0.307 RESID 51 (K): N 120.008 120.008 122.335 -2.327 RESID 51 (K): HA 4.625 4.625 4.598 0.027 RESID 51 (K): C 175.082 175.082 175.943 -0.861 RESID 51 (K): CA 54.704 54.704 56.851 -2.147 RESID 51 (K): CB 32.376 32.376 32.991 -0.615 RESID 51 (K): H 7.119 7.119 7.668 -0.549 RESID 52 (F): N 122.640 122.640 123.996 -1.356 RESID 52 (F): HA 5.337 5.337 4.764 0.573 RESID 52 (F): C 174.213 174.213 174.028 0.185 RESID 52 (F): CA 56.611 56.611 56.846 -0.235 RESID 52 (F): CB 43.140 43.140 43.338 -0.198 RESID 52 (F): H 9.709 9.709 9.292 0.417 RESID 53 (L): N 122.157 122.157 123.470 -1.313 RESID 53 (L): HA 4.947 4.947 4.932 0.015 RESID 53 (L): C 175.769 175.769 175.651 0.118 RESID 53 (L): CA 52.957 52.957 53.871 -0.914 RESID 53 (L): CB 44.415 44.415 43.946 0.470 RESID 53 (L): H 8.959 8.959 8.407 0.552 RESID 54 (V): N 124.919 124.919 121.069 3.850 RESID 54 (V): HA 4.559 4.559 4.718 -0.159 RESID 54 (V): CA 59.130 59.130 57.657 1.474 RESID 54 (V): CB 34.968 34.968 32.801 2.167 RESID 54 (V): H 8.922 8.922 8.508 0.414 RESID 55 (P): HA 4.441 4.441 5.056 -0.615 RESID 55 (P): C 176.594 176.594 178.397 -1.803 RESID 55 (P): CA 64.315 64.315 62.062 2.253 RESID 55 (P): CB 32.665 32.665 33.317 -0.652 RESID 56 (D): N 120.522 120.522 121.811 -1.289 RESID 56 (D): HA 3.862 3.862 4.245 -0.383 RESID 56 (D): C 175.809 175.809 176.663 -0.854 RESID 56 (D): CA 56.749 56.749 57.066 -0.317 RESID 56 (D): CB 40.510 40.510 40.557 -0.047 RESID 56 (D): H 8.347 8.347 8.702 -0.355 RESID 57 (H): N 113.482 113.482 116.502 -3.020 RESID 57 (H): HA 4.720 4.720 4.526 0.194 RESID 57 (H): C 176.507 176.507 175.203 1.304 RESID 57 (H): CA 55.589 55.589 56.520 -0.931 RESID 57 (H): CB 30.643 30.643 29.640 1.003 RESID 57 (H): H 7.557 7.557 8.190 -0.633 RESID 58 (V): N 123.279 123.279 121.095 2.184 RESID 58 (V): HA 3.836 3.836 4.193 -0.357 RESID 58 (V): C 175.019 175.019 174.801 0.218 RESID 58 (V): CA 62.823 62.823 61.505 1.318 RESID 58 (V): CB 32.310 32.310 33.206 -0.896 RESID 58 (V): H 7.345 7.345 7.339 0.006 RESID 59 (N): N 123.781 123.781 122.435 1.346 RESID 59 (N): HA 5.126 5.126 5.255 -0.129 RESID 59 (N): C 176.558 176.558 176.389 0.169 RESID 59 (N): CA 51.485 51.485 51.551 -0.066 RESID 59 (N): CB 40.107 40.107 40.724 -0.617 RESID 59 (N): H 8.735 8.735 8.299 0.436 RESID 60 (M): N 117.453 117.453 119.088 -1.635 RESID 60 (M): HA 4.395 4.395 3.990 0.405 RESID 60 (M): C 178.144 178.144 178.389 -0.245 RESID 60 (M): CA 57.097 57.097 58.860 -1.763 RESID 60 (M): CB 30.140 30.140 31.816 -1.676 RESID 60 (M): H 8.227 8.227 8.766 -0.539 RESID 61 (S): N 114.216 114.216 114.517 -0.301 RESID 61 (S): HA 4.111 4.111 4.057 0.054 RESID 61 (S): C 177.335 177.335 176.897 0.438 RESID 61 (S): CA 61.590 61.590 62.542 -0.952 RESID 61 (S): CB 62.402 62.402 62.864 -0.462 RESID 61 (S): H 8.464 8.464 8.589 -0.125 RESID 62 (E): N 123.004 123.004 121.430 1.574 RESID 62 (E): HA 4.047 4.047 4.097 -0.050 RESID 62 (E): C 178.686 178.686 178.518 0.168 RESID 62 (E): CA 58.625 58.625 58.723 -0.098 RESID 62 (E): CB 29.654 29.654 29.255 0.399 RESID 62 (E): H 7.994 7.994 7.715 0.279 RESID 63 (L): N 120.818 120.818 122.483 -1.665 RESID 63 (L): HA 3.965 3.965 3.960 0.005 RESID 63 (L): C 178.046 178.046 178.708 -0.662 RESID 63 (L): CA 57.920 57.920 58.032 -0.112 RESID 63 (L): CB 41.624 41.624 41.551 0.073 RESID 63 (L): H 8.130 8.130 7.915 0.215 RESID 64 (I): N 118.528 118.528 119.737 -1.209 RESID 64 (I): HA 3.369 3.369 3.579 -0.210 RESID 64 (I): C 177.127 177.127 177.761 -0.634 RESID 64 (I): CA 66.678 66.678 65.872 0.806 RESID 64 (I): CB 38.444 38.444 37.673 0.771 RESID 64 (I): H 8.488 8.488 8.600 -0.112 RESID 65 (K): N 118.336 118.336 120.525 -2.189 RESID 65 (K): HA 3.701 3.701 3.942 -0.240 RESID 65 (K): C 179.291 179.291 179.123 0.168 RESID 65 (K): CA 60.440 60.440 59.974 0.466 RESID 65 (K): CB 32.371 32.371 32.353 0.018 RESID 65 (K): H 7.347 7.347 7.647 -0.300 RESID 66 (I): N 120.171 120.171 120.068 0.103 RESID 66 (I): HA 3.578 3.578 3.632 -0.054 RESID 66 (I): C 178.873 178.873 178.293 0.580 RESID 66 (I): CA 65.160 65.160 65.261 -0.101 RESID 66 (I): CB 38.633 38.633 37.896 0.737 RESID 66 (I): H 7.901 7.901 8.347 -0.446 RESID 67 (I): N 121.185 121.185 120.251 0.934 RESID 67 (I): HA 3.446 3.446 3.616 -0.170 RESID 67 (I): C 177.150 177.150 177.691 -0.541 RESID 67 (I): CA 62.806 62.806 63.836 -1.030 RESID 67 (I): CB 34.995 34.995 37.171 -2.176 RESID 67 (I): H 8.290 8.290 8.142 0.148 RESID 68 (R): N 119.173 119.173 118.607 0.566 RESID 68 (R): HA 2.931 2.931 3.653 -0.722 RESID 68 (R): C 178.496 178.496 178.762 -0.266 RESID 68 (R): CA 60.636 60.636 59.522 1.114 RESID 68 (R): CB 30.440 30.440 29.595 0.845 RESID 68 (R): H 8.438 8.438 8.349 0.089 RESID 69 (R): N 116.511 116.511 119.794 -3.283 RESID 69 (R): HA 4.134 4.134 3.976 0.158 RESID 69 (R): C 180.262 180.262 178.392 1.870 RESID 69 (R): CA 58.707 58.707 59.334 -0.627 RESID 69 (R): CB 29.953 29.953 30.301 -0.348 RESID 69 (R): H 7.497 7.497 8.280 -0.783 RESID 70 (R): N 123.297 123.297 117.902 5.395 RESID 70 (R): HA 4.016 4.016 4.092 -0.076 RESID 70 (R): C 178.700 178.700 178.437 0.263 RESID 70 (R): CA 59.460 59.460 58.512 0.948 RESID 70 (R): CB 30.312 30.312 29.817 0.495 RESID 70 (R): H 8.075 8.075 7.799 0.276 RESID 71 (L): N 116.829 116.829 119.600 -2.771 RESID 71 (L): HA 4.065 4.065 4.150 -0.085 RESID 71 (L): C 174.956 174.956 176.386 -1.430 RESID 71 (L): CA 55.126 55.126 56.095 -0.969 RESID 71 (L): CB 43.246 43.246 42.188 1.058 RESID 71 (L): H 7.719 7.719 7.957 -0.238 RESID 72 (Q): N 114.991 114.991 115.165 -0.174 RESID 72 (Q): HA 3.836 3.836 3.927 -0.091 RESID 72 (Q): C 175.683 175.683 175.128 0.555 RESID 72 (Q): CA 56.325 56.325 55.965 0.360 RESID 72 (Q): CB 26.004 26.004 25.798 0.206 RESID 72 (Q): H 7.744 7.744 7.696 0.048 RESID 73 (L): N 115.045 115.045 119.941 -4.896 RESID 73 (L): HA 4.236 4.236 4.047 0.189 RESID 73 (L): C 178.762 178.762 176.775 1.987 RESID 73 (L): CA 54.386 54.386 55.354 -0.968 RESID 73 (L): CB 42.091 42.091 42.233 -0.142 RESID 73 (L): H 7.500 7.500 7.617 -0.117 RESID 74 (N): N 121.700 121.700 119.435 2.265 RESID 74 (N): HA 4.690 4.690 4.628 0.062 RESID 74 (N): C 176.617 176.617 175.458 1.159 RESID 74 (N): CA 52.685 52.685 53.442 -0.757 RESID 74 (N): CB 39.598 39.598 39.042 0.556 RESID 74 (N): H 9.045 9.045 8.290 0.755 RESID 75 (A): N 123.952 123.952 121.884 2.068 RESID 75 (A): HA 3.964 3.964 4.467 -0.503 RESID 75 (A): C 178.131 178.131 176.930 1.201 RESID 75 (A): CA 54.868 54.868 52.708 2.160 RESID 75 (A): CB 18.718 18.718 19.278 -0.560 RESID 75 (A): H 8.784 8.784 8.411 0.373 RESID 76 (N): N 112.295 112.295 116.499 -4.204 RESID 76 (N): HA 4.580 4.580 4.735 -0.155 RESID 76 (N): C 175.448 175.448 175.013 0.435 RESID 76 (N): CA 53.214 53.214 53.231 -0.017 RESID 76 (N): CB 38.320 38.320 39.335 -1.015 RESID 76 (N): H 8.391 8.391 8.469 -0.078 RESID 77 (Q): N 120.577 120.577 119.523 1.054 RESID 77 (Q): HA 4.273 4.273 4.741 -0.468 RESID 77 (Q): C 175.045 175.045 173.614 1.431 RESID 77 (Q): CA 55.805 55.805 55.278 0.527 RESID 77 (Q): CB 30.157 30.157 31.640 -1.483 RESID 77 (Q): H 7.552 7.552 7.606 -0.054 RESID 78 (A): N 130.670 130.670 123.237 7.433 RESID 78 (A): HA 4.171 4.171 4.642 -0.471 RESID 78 (A): C 176.512 176.512 175.316 1.196 RESID 78 (A): CA 52.842 52.842 51.104 1.738 RESID 78 (A): CB 20.060 20.060 21.417 -1.357 RESID 78 (A): H 8.799 8.799 8.643 0.156 RESID 79 (F): N 119.325 119.325 116.396 2.929 RESID 79 (F): HA 4.434 4.434 5.493 -1.059 RESID 79 (F): C 171.726 171.726 173.034 -1.308 RESID 79 (F): CA 59.145 59.145 55.005 4.140 RESID 79 (F): CB 42.171 42.171 42.096 0.075 RESID 79 (F): H 7.664 7.664 8.194 -0.530 RESID 80 (F): N 126.314 126.314 119.813 6.501 RESID 80 (F): HA 4.392 4.392 4.426 -0.034 RESID 80 (F): C 177.169 177.169 173.284 3.885 RESID 80 (F): CA 56.653 56.653 56.303 0.350 RESID 80 (F): CB 41.933 41.933 43.209 -1.276 RESID 80 (F): H 8.508 8.508 9.165 -0.657 RESID 81 (L): N 121.426 121.426 122.956 -1.530 RESID 81 (L): HA 4.851 4.851 5.030 -0.179 RESID 81 (L): C 174.488 174.488 174.983 -0.495 RESID 81 (L): CA 53.197 53.197 54.007 -0.810 RESID 81 (L): CB 45.100 45.100 43.933 1.167 RESID 81 (L): H 8.229 8.229 8.309 -0.080 RESID 82 (L): N 125.155 125.155 128.384 -3.229 RESID 82 (L): HA 4.833 4.833 4.421 0.412 RESID 82 (L): C 177.166 177.166 175.563 1.603 RESID 82 (L): CA 54.197 54.197 53.843 0.353 RESID 82 (L): CB 43.442 43.442 43.061 0.381 RESID 82 (L): H 9.400 9.400 9.251 0.149 RESID 83 (V): N 123.886 123.886 123.442 0.444 RESID 83 (V): HA 4.379 4.379 4.190 0.189 RESID 83 (V): C 175.810 175.810 176.542 -0.732 RESID 83 (V): CA 61.677 61.677 62.394 -0.717 RESID 83 (V): CB 33.758 33.758 31.591 2.167 RESID 83 (V): H 8.721 8.721 8.104 0.617 RESID 84 (N): N 126.474 126.474 126.672 -0.198 RESID 84 (N): HA 4.396 4.396 4.517 -0.121 RESID 84 (N): C 175.164 175.164 175.041 0.123 RESID 84 (N): CA 54.738 54.738 54.834 -0.096 RESID 84 (N): CB 37.950 37.950 37.798 0.152 RESID 84 (N): H 9.707 9.707 9.407 0.300 RESID 85 (G): N 101.296 101.296 103.633 -2.337 RESID 85 (G): C 173.680 173.680 173.362 0.318 RESID 85 (G): CA 45.603 45.603 44.754 0.849 RESID 85 (G): H 8.644 8.644 8.254 0.390 RESID 86 (H): N 117.238 117.238 119.585 -2.347 RESID 86 (H): HA 5.017 5.017 4.733 0.284 RESID 86 (H): C 173.841 173.841 174.180 -0.339 RESID 86 (H): CA 53.796 53.796 54.142 -0.346 RESID 86 (H): CB 31.280 31.280 30.961 0.319 RESID 86 (H): H 7.918 7.918 8.129 -0.211 RESID 87 (S): N 118.179 118.179 120.106 -1.927 RESID 87 (S): HA 4.699 4.699 4.537 0.162 RESID 87 (S): C 175.904 175.904 174.778 1.126 RESID 87 (S): CA 58.271 58.271 57.890 0.381 RESID 87 (S): CB 63.735 63.735 62.104 1.631 RESID 87 (S): H 8.977 8.977 8.744 0.233 RESID 88 (M): N 125.472 125.472 120.949 4.523 RESID 88 (M): HA 4.830 4.830 4.712 0.118 RESID 88 (M): C 176.419 176.419 175.383 1.036 RESID 88 (M): CA 54.899 54.899 55.678 -0.779 RESID 88 (M): CB 33.336 33.336 33.457 -0.121 RESID 88 (M): H 9.184 9.184 8.075 1.109 RESID 89 (V): N 120.747 120.747 119.690 1.057 RESID 89 (V): HA 4.232 4.232 4.559 -0.327 RESID 89 (V): C 175.958 175.958 175.216 0.742 RESID 89 (V): CA 63.154 63.154 60.391 2.763 RESID 89 (V): CB 31.878 31.878 33.889 -2.011 RESID 89 (V): H 8.233 8.233 7.432 0.801 RESID 90 (S): N 117.362 117.362 120.511 -3.149 RESID 90 (S): HA 4.590 4.590 4.676 -0.086 RESID 90 (S): C 175.741 175.741 174.064 1.677 RESID 90 (S): CA 57.717 57.717 57.773 -0.056 RESID 90 (S): CB 63.223 63.223 64.163 -0.940 RESID 90 (S): H 8.482 8.482 8.179 0.303 RESID 91 (V): N 120.466 120.466 117.026 3.440 RESID 91 (V): HA 4.047 4.047 4.266 -0.219 RESID 91 (V): C 176.329 176.329 174.886 1.443 RESID 91 (V): CA 63.492 63.492 63.222 0.270 RESID 91 (V): CB 32.568 32.568 32.343 0.225 RESID 91 (V): H 8.188 8.188 8.374 -0.186 RESID 92 (S): N 116.398 116.398 113.255 3.143 RESID 92 (S): HA 4.636 4.636 4.623 0.013 RESID 92 (S): C 174.159 174.159 175.082 -0.923 RESID 92 (S): CA 57.805 57.805 57.509 0.296 RESID 92 (S): CB 63.046 63.046 63.508 -0.462 RESID 92 (S): H 8.370 8.370 7.678 0.692 RESID 93 (T): N 119.211 119.211 117.681 1.530 RESID 93 (T): HA 4.484 4.484 4.545 -0.060 RESID 93 (T): CA 60.884 60.884 60.438 0.445 RESID 93 (T): CB 70.609 70.609 68.868 1.740 RESID 93 (T): H 7.416 7.416 7.607 -0.191 RESID 94 (P): HA 4.440 4.440 4.623 -0.183 RESID 94 (P): C 178.775 178.775 177.070 1.705 RESID 94 (P): CA 62.943 62.943 62.199 0.744 RESID 94 (P): CB 32.649 32.649 32.777 -0.128 RESID 95 (I): N 124.174 124.174 123.085 1.089 RESID 95 (I): HA 3.949 3.949 3.815 0.134 RESID 95 (I): C 176.498 176.498 176.783 -0.285 RESID 95 (I): CA 63.904 63.904 62.366 1.538 RESID 95 (I): CB 38.182 38.182 38.079 0.103 RESID 95 (I): H 9.305 9.305 7.863 1.442 RESID 96 (S): N 116.920 116.920 115.746 1.174 RESID 96 (S): HA 4.029 4.029 4.146 -0.117 RESID 96 (S): C 176.574 176.574 176.382 0.192 RESID 96 (S): CA 61.356 61.356 62.437 -1.081 RESID 96 (S): CB 61.723 61.723 62.438 -0.715 RESID 96 (S): H 8.335 8.335 8.715 -0.380 RESID 97 (E): N 123.255 123.255 123.041 0.214 RESID 97 (E): HA 4.278 4.278 4.348 -0.070 RESID 97 (E): C 179.716 179.716 178.850 0.866 RESID 97 (E): CA 58.792 58.792 58.499 0.293 RESID 97 (E): CB 29.562 29.562 29.334 0.228 RESID 97 (E): H 7.376 7.376 7.803 -0.427 RESID 98 (V): N 121.137 121.137 120.596 0.541 RESID 98 (V): HA 3.802 3.802 3.693 0.109 RESID 98 (V): C 177.637 177.637 178.124 -0.487 RESID 98 (V): CA 65.824 65.824 66.407 -0.583 RESID 98 (V): CB 32.154 32.154 30.915 1.239 RESID 98 (V): H 7.387 7.387 7.876 -0.489 RESID 99 (Y): N 118.927 118.927 121.726 -2.799 RESID 99 (Y): HA 3.990 3.990 4.111 -0.121 RESID 99 (Y): C 176.081 176.081 176.953 -0.872 RESID 99 (Y): CA 62.223 62.223 60.327 1.896 RESID 99 (Y): CB 38.982 38.982 38.184 0.798 RESID 99 (Y): H 9.048 9.048 8.582 0.466 RESID 100 (E): N 113.894 113.894 116.394 -2.500 RESID 100 (E): HA 3.846 3.846 3.736 0.110 RESID 100 (E): C 177.989 177.989 178.409 -0.420 RESID 100 (E): CA 59.087 59.087 58.443 0.644 RESID 100 (E): CB 29.382 29.382 28.815 0.567 RESID 100 (E): H 7.422 7.422 7.985 -0.563 RESID 101 (S): N 108.991 108.991 114.148 -5.157 RESID 101 (S): HA 4.524 4.524 4.423 0.101 RESID 101 (S): C 176.628 176.628 175.162 1.466 RESID 101 (S): CA 60.349 60.349 60.552 -0.203 RESID 101 (S): CB 64.741 64.741 64.150 0.591 RESID 101 (S): H 7.424 7.424 7.841 -0.417 RESID 102 (E): N 116.533 116.533 119.085 -2.552 RESID 102 (E): HA 4.744 4.744 4.633 0.111 RESID 102 (E): C 176.774 176.774 175.432 1.342 RESID 102 (E): CA 55.581 55.581 55.635 -0.054 RESID 102 (E): CB 30.697 30.697 31.093 -0.396 RESID 102 (E): H 8.487 8.487 7.811 0.676 RESID 103 (K): N 118.370 118.370 120.394 -2.024 RESID 103 (K): HA 4.178 4.178 4.226 -0.048 RESID 103 (K): C 175.018 175.018 176.695 -1.677 RESID 103 (K): CA 57.329 57.329 57.083 0.246 RESID 103 (K): CB 32.186 32.186 31.587 0.599 RESID 103 (K): H 7.831 7.831 7.724 0.107 RESID 104 (D): N 123.500 123.500 125.490 -1.990 RESID 104 (D): HA 4.755 4.755 4.555 0.200 RESID 104 (D): C 177.383 177.383 178.214 -0.831 RESID 104 (D): CA 53.846 53.846 55.067 -1.221 RESID 104 (D): CB 43.411 43.411 42.335 1.076 RESID 104 (D): H 9.041 9.041 8.127 0.914 RESID 105 (E): N 125.448 125.448 121.254 4.194 RESID 105 (E): HA 4.180 4.180 4.127 0.053 RESID 105 (E): C 177.519 177.519 176.617 0.902 RESID 105 (E): CA 59.529 59.529 59.090 0.438 RESID 105 (E): CB 30.044 30.044 29.592 0.452 RESID 105 (E): H 8.906 8.906 8.983 -0.077 RESID 106 (D): N 118.824 118.824 118.581 0.243 RESID 106 (D): HA 4.179 4.179 4.693 -0.514 RESID 106 (D): C 176.223 176.223 176.521 -0.298 RESID 106 (D): CA 54.756 54.756 54.770 -0.014 RESID 106 (D): CB 39.999 39.999 40.847 -0.848 RESID 106 (D): H 10.036 10.036 8.133 1.903 RESID 107 (G): N 105.866 105.866 106.665 -0.799 RESID 107 (G): C 175.136 175.136 174.239 0.897 RESID 107 (G): CA 45.222 45.222 45.715 -0.493 RESID 107 (G): H 8.001 8.001 8.065 -0.064 RESID 108 (F): N 123.820 123.820 120.755 3.065 RESID 108 (F): HA 4.662 4.662 4.970 -0.308 RESID 108 (F): C 174.899 174.899 174.447 0.452 RESID 108 (F): CA 60.238 60.238 57.517 2.721 RESID 108 (F): CB 40.365 40.365 41.384 -1.019 RESID 108 (F): H 9.912 9.912 7.882 2.030 RESID 109 (L): N 120.130 120.130 124.105 -3.975 RESID 109 (L): HA 5.030 5.030 4.907 0.123 RESID 109 (L): C 173.916 173.916 174.807 -0.891 RESID 109 (L): CA 53.424 53.424 54.195 -0.771 RESID 109 (L): CB 45.203 45.203 43.628 1.575 RESID 109 (L): H 7.997 7.997 8.743 -0.746 RESID 110 (Y): N 126.579 126.579 126.442 0.137 RESID 110 (Y): HA 5.003 5.003 4.646 0.357 RESID 110 (Y): C 176.671 176.671 175.197 1.474 RESID 110 (Y): CA 59.058 59.058 58.427 0.631 RESID 110 (Y): CB 39.556 39.556 40.022 -0.466 RESID 110 (Y): H 9.377 9.377 8.452 0.925 RESID 111 (M): N 119.240 119.240 119.754 -0.514 RESID 111 (M): HA 5.486 5.486 5.245 0.241 RESID 111 (M): C 175.695 175.695 174.353 1.342 RESID 111 (M): CA 54.124 54.124 54.831 -0.707 RESID 111 (M): CB 36.960 36.960 37.958 -0.998 RESID 111 (M): H 9.658 9.658 8.729 0.929 RESID 112 (V): N 119.865 119.865 115.361 4.504 RESID 112 (V): HA 5.963 5.963 5.542 0.421 RESID 112 (V): C 175.058 175.058 174.044 1.014 RESID 112 (V): CA 58.911 58.911 59.332 -0.421 RESID 112 (V): CB 36.051 36.051 35.388 0.663 RESID 112 (V): H 8.794 8.794 8.970 -0.176 RESID 113 (Y): N 119.664 119.664 120.388 -0.724 RESID 113 (Y): HA 6.118 6.118 5.800 0.318 RESID 113 (Y): C 173.375 173.375 173.449 -0.074 RESID 113 (Y): CA 54.153 54.153 55.204 -1.051 RESID 113 (Y): CB 43.312 43.312 42.133 1.179 RESID 113 (Y): H 8.315 8.315 8.315 -0.000 RESID 114 (A): N 119.763 119.763 122.001 -2.238 RESID 114 (A): HA 4.800 4.800 4.837 -0.037 RESID 114 (A): C 176.216 176.216 174.821 1.395 RESID 114 (A): CA 51.132 51.132 52.296 -1.164 RESID 114 (A): CB 24.596 24.596 21.996 2.600 RESID 114 (A): H 8.465 8.465 8.850 -0.385 RESID 115 (S): N 114.763 114.763 115.873 -1.110 RESID 115 (S): HA 4.496 4.496 4.902 -0.406 RESID 115 (S): C 172.671 172.671 173.769 -1.098 RESID 115 (S): CA 58.651 58.651 57.774 0.877 RESID 115 (S): CB 63.526 63.526 62.191 1.335 RESID 115 (S): H 9.915 9.915 9.185 0.730 RESID 116 (Q): N 116.611 116.611 124.097 -7.486 RESID 116 (Q): HA 4.484 4.484 4.622 -0.138 RESID 116 (Q): C 172.733 172.733 174.029 -1.296 RESID 116 (Q): CA 53.926 53.926 56.046 -2.120 RESID 116 (Q): CB 32.358 32.358 30.797 1.561 RESID 116 (Q): H 7.219 7.219 8.115 -0.896 RESID 117 (E): N 117.623 117.623 123.065 -5.442 RESID 117 (E): HA 3.287 3.287 2.667 0.620 RESID 117 (E): C 175.168 175.168 175.671 -0.503 RESID 117 (E): CA 56.882 56.882 57.489 -0.607 RESID 117 (E): CB 30.522 30.522 29.689 0.833 RESID 117 (E): H 7.882 7.882 8.539 -0.657 RESID 118 (T): N 109.820 109.820 109.086 0.734 RESID 118 (T): HA 4.066 4.066 4.470 -0.404 RESID 118 (T): C 172.355 172.355 174.202 -1.847 RESID 118 (T): CA 60.029 60.029 59.916 0.113 RESID 118 (T): CB 70.480 70.480 69.851 0.629 RESID 118 (T): H 6.992 6.992 7.560 -0.568 N HA C CA CB H RESID 3 (M): -5.724 -0.157 1.589 0.773 -1.842 0.417 RESID 4 (G): -1.179 ----- 0.076 0.568 ----- 0.155 RESID 5 (K): -5.377 0.050 0.619 0.038 1.650 -0.056 RESID 6 (T): 1.381 0.158 -0.285 0.201 0.144 0.568 RESID 7 (F): 5.128 -0.092 0.041 1.682 1.688 1.446 RESID 8 (K): -5.217 -0.343 -2.746 0.953 1.605 1.351 RESID 9 (Q): -3.260 0.092 -0.379 -1.511 1.012 -0.033 RESID 10 (R): 1.910 0.086 1.980 -0.083 0.665 0.033 RESID 11 (R): 1.399 -0.250 ----- -1.596 0.359 -0.393 RESID 12 (T): -2.968 0.005 -0.996 -1.480 0.713 0.663 RESID 13 (F): -0.428 -0.221 -1.084 0.450 0.231 0.336 RESID 14 (E): -2.126 -0.099 0.919 0.839 -0.275 0.017 RESID 15 (Q): 1.360 -0.098 -0.603 0.359 0.818 -0.131 RESID 16 (R): -0.044 0.111 -1.302 1.538 0.442 0.465 RESID 17 (V): 0.926 0.062 2.147 0.206 0.916 0.248 RESID 18 (E): 0.383 0.378 -0.571 -1.296 0.002 -0.519 RESID 19 (D): 1.301 0.004 1.361 -0.019 0.114 0.579 RESID 20 (V): -0.429 -0.110 -1.390 -0.686 -0.611 0.147 RESID 21 (R): 1.890 -0.135 1.545 0.972 0.898 -0.116 RESID 22 (L): -3.085 -0.020 1.575 -0.116 0.739 0.298 RESID 23 (I): 2.014 0.266 0.453 -1.175 0.197 0.160 RESID 24 (R): 1.984 -0.198 -0.109 -1.273 -0.872 0.115 RESID 25 (E): -2.110 -0.086 -0.314 -0.044 0.285 -0.338 RESID 26 (Q): 0.094 -0.127 -0.801 0.022 0.442 -0.171 RESID 27 (H): -2.921 -0.115 ----- -0.338 0.486 0.112 RESID 28 (P): ----- 0.005 ----- 0.343 0.136 ----- RESID 29 (T): 0.360 0.266 -1.008 -0.702 0.082 -0.387 RESID 30 (K): -4.516 -0.164 -0.662 -0.330 0.854 -0.253 RESID 31 (I): -0.839 -0.311 ----- -1.188 0.382 0.316 RESID 32 (P): ----- 0.317 -2.188 -0.467 1.007 ----- RESID 33 (V): 5.951 0.020 -0.535 1.356 -0.077 0.745 RESID 34 (I): 5.064 -0.018 0.581 -1.360 -1.522 -0.203 RESID 35 (I): -2.211 0.190 0.324 0.646 0.398 0.012 RESID 36 (E): -3.518 0.056 -0.693 -0.070 0.984 -0.010 RESID 37 (R): -0.299 -0.739 0.552 0.192 0.257 0.233 RESID 38 (Y): 3.263 -0.101 0.306 -0.232 -1.112 0.433 RESID 39 (K): 4.430 0.009 ----- 1.001 0.145 0.843 RESID 40 (G): ----- ----- -0.317 0.583 ----- -1.508 RESID 41 (E): 1.421 -0.048 0.428 0.715 1.859 -0.094 RESID 42 (K): -3.389 0.142 0.736 -0.688 1.603 0.316 RESID 43 (Q): 1.369 0.128 0.979 1.225 0.489 -0.669 RESID 44 (L): -3.638 0.012 ----- 0.123 2.276 0.565 RESID 45 (P): ----- 0.156 -0.612 -0.124 0.099 ----- RESID 46 (V): -0.818 -0.667 -0.722 1.797 -0.617 0.301 RESID 47 (L): 6.250 -0.201 -1.322 0.634 0.946 -0.835 RESID 48 (D): -0.496 -0.196 -0.818 -0.603 -0.879 0.147 RESID 49 (K): 2.595 0.058 -0.819 -1.597 1.333 -0.177 RESID 50 (T): -2.976 0.001 -1.891 0.153 1.331 -0.307 RESID 51 (K): -2.327 0.027 -0.861 -2.147 -0.615 -0.549 RESID 52 (F): -1.356 0.573 0.185 -0.235 -0.198 0.417 RESID 53 (L): -1.313 0.015 0.118 -0.914 0.470 0.552 RESID 54 (V): 3.850 -0.159 ----- 1.474 2.167 0.414 RESID 55 (P): ----- -0.615 -1.803 2.253 -0.652 ----- RESID 56 (D): -1.289 -0.383 -0.854 -0.317 -0.047 -0.355 RESID 57 (H): -3.020 0.194 1.304 -0.931 1.003 -0.633 RESID 58 (V): 2.184 -0.357 0.218 1.318 -0.896 0.006 RESID 59 (N): 1.346 -0.129 0.169 -0.066 -0.617 0.436 RESID 60 (M): -1.635 0.405 -0.245 -1.763 -1.676 -0.539 RESID 61 (S): -0.301 0.054 0.438 -0.952 -0.462 -0.125 RESID 62 (E): 1.574 -0.050 0.168 -0.098 0.399 0.279 RESID 63 (L): -1.665 0.005 -0.662 -0.112 0.073 0.215 RESID 64 (I): -1.209 -0.210 -0.634 0.806 0.771 -0.112 RESID 65 (K): -2.189 -0.240 0.168 0.466 0.018 -0.300 RESID 66 (I): 0.103 -0.054 0.580 -0.101 0.737 -0.446 RESID 67 (I): 0.934 -0.170 -0.541 -1.030 -2.176 0.148 RESID 68 (R): 0.566 -0.722 -0.266 1.114 0.845 0.089 RESID 69 (R): -3.283 0.158 1.870 -0.627 -0.348 -0.783 RESID 70 (R): 5.395 -0.076 0.263 0.948 0.495 0.276 RESID 71 (L): -2.771 -0.085 -1.430 -0.969 1.058 -0.238 RESID 72 (Q): -0.174 -0.091 0.555 0.360 0.206 0.048 RESID 73 (L): -4.896 0.189 1.987 -0.968 -0.142 -0.117 RESID 74 (N): 2.265 0.062 1.159 -0.757 0.556 0.755 RESID 75 (A): 2.068 -0.503 1.201 2.160 -0.560 0.373 RESID 76 (N): -4.204 -0.155 0.435 -0.017 -1.015 -0.078 RESID 77 (Q): 1.054 -0.468 1.431 0.527 -1.483 -0.054 RESID 78 (A): 7.433 -0.471 1.196 1.738 -1.357 0.156 RESID 79 (F): 2.929 -1.059 -1.308 4.140 0.075 -0.530 RESID 80 (F): 6.501 -0.034 3.885 0.350 -1.276 -0.657 RESID 81 (L): -1.530 -0.179 -0.495 -0.810 1.167 -0.080 RESID 82 (L): -3.229 0.412 1.603 0.353 0.381 0.149 RESID 83 (V): 0.444 0.189 -0.732 -0.717 2.167 0.617 RESID 84 (N): -0.198 -0.121 0.123 -0.096 0.152 0.300 RESID 85 (G): -2.337 ----- 0.318 0.849 ----- 0.390 RESID 86 (H): -2.347 0.284 -0.339 -0.346 0.319 -0.211 RESID 87 (S): -1.927 0.162 1.126 0.381 1.631 0.233 RESID 88 (M): 4.523 0.118 1.036 -0.779 -0.121 1.109 RESID 89 (V): 1.057 -0.327 0.742 2.763 -2.011 0.801 RESID 90 (S): -3.149 -0.086 1.677 -0.056 -0.940 0.303 RESID 91 (V): 3.440 -0.219 1.443 0.270 0.225 -0.186 RESID 92 (S): 3.143 0.013 -0.923 0.296 -0.462 0.692 RESID 93 (T): 1.530 -0.060 ----- 0.445 1.740 -0.191 RESID 94 (P): ----- -0.183 1.705 0.744 -0.128 ----- RESID 95 (I): 1.089 0.134 -0.285 1.538 0.103 1.442 RESID 96 (S): 1.174 -0.117 0.192 -1.081 -0.715 -0.380 RESID 97 (E): 0.214 -0.070 0.866 0.293 0.228 -0.427 RESID 98 (V): 0.541 0.109 -0.487 -0.583 1.239 -0.489 RESID 99 (Y): -2.799 -0.121 -0.872 1.896 0.798 0.466 RESID 100 (E): -2.500 0.110 -0.420 0.644 0.567 -0.563 RESID 101 (S): -5.157 0.101 1.466 -0.203 0.591 -0.417 RESID 102 (E): -2.552 0.111 1.342 -0.054 -0.396 0.676 RESID 103 (K): -2.024 -0.048 -1.677 0.246 0.599 0.107 RESID 104 (D): -1.990 0.200 -0.831 -1.221 1.076 0.914 RESID 105 (E): 4.194 0.053 0.902 0.438 0.452 -0.077 RESID 106 (D): 0.243 -0.514 -0.298 -0.014 -0.848 1.903 RESID 107 (G): -0.799 ----- 0.897 -0.493 ----- -0.064 RESID 108 (F): 3.065 -0.308 0.452 2.721 -1.019 2.030 RESID 109 (L): -3.975 0.123 -0.891 -0.771 1.575 -0.746 RESID 110 (Y): 0.137 0.357 1.474 0.631 -0.466 0.925 RESID 111 (M): -0.514 0.241 1.342 -0.707 -0.998 0.929 RESID 112 (V): 4.504 0.421 1.014 -0.421 0.663 -0.176 RESID 113 (Y): -0.724 0.318 -0.074 -1.051 1.179 -0.000 RESID 114 (A): -2.238 -0.037 1.395 -1.164 2.600 -0.385 RESID 115 (S): -1.110 -0.406 -1.098 0.877 1.335 0.730 RESID 116 (Q): -7.486 -0.138 -1.296 -2.120 1.561 -0.896 RESID 117 (E): -5.442 0.620 -0.503 -0.607 0.833 -0.657 RESID 118 (T): 0.734 -0.404 -1.847 0.113 0.629 -0.568 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 110 Average Difference: 0.223 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 121 Average Difference: 0.039 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 109 Average Difference: -0.108 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 117 Average Difference: -0.073 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 113 Average Difference: -0.277 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 111 Average Difference: -0.105 +/- 0.572 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.258 -0.922 RESID 2 (A): C 177.974 177.974 176.104 1.870 RESID 2 (A): CA 52.785 52.785 51.590 1.196 RESID 2 (A): CB 19.444 19.444 21.121 -1.677 RESID 3 (M): N 119.311 119.311 120.273 -0.962 RESID 3 (M): HA 4.451 4.451 4.774 -0.323 RESID 3 (M): C 176.913 176.913 175.118 1.795 RESID 3 (M): CA 55.679 55.679 55.065 0.614 RESID 3 (M): CB 32.590 32.590 35.470 -2.880 RESID 3 (M): H 8.638 8.638 8.688 -0.050 RESID 4 (G): N 110.281 110.281 110.455 -0.174 RESID 4 (G): C 174.180 174.180 173.720 0.460 RESID 4 (G): CA 45.495 45.495 44.750 0.745 RESID 4 (G): H 8.552 8.552 8.640 -0.088 RESID 5 (K): N 120.818 120.818 126.828 -6.010 RESID 5 (K): HA 4.509 4.509 4.532 -0.023 RESID 5 (K): C 177.605 177.605 176.103 1.502 RESID 5 (K): CA 56.134 56.134 55.859 0.275 RESID 5 (K): CB 34.813 34.813 32.950 1.863 RESID 5 (K): H 8.133 8.133 8.121 0.012 RESID 6 (T): N 114.781 114.781 115.217 -0.436 RESID 6 (T): HA 4.421 4.421 4.329 0.092 RESID 6 (T): C 175.524 175.524 175.983 -0.459 RESID 6 (T): CA 61.127 61.127 61.093 0.034 RESID 6 (T): CB 69.926 69.926 69.899 0.027 RESID 6 (T): H 8.483 8.483 8.111 0.372 RESID 7 (F): N 125.552 125.552 121.101 4.451 RESID 7 (F): HA 4.005 4.005 4.059 -0.054 RESID 7 (F): C 177.397 177.397 176.971 0.426 RESID 7 (F): CA 63.393 63.393 61.700 1.693 RESID 7 (F): CB 39.567 39.567 37.981 1.586 RESID 7 (F): H 10.245 10.245 8.986 1.259 RESID 8 (K): N 114.053 114.053 117.009 -2.956 RESID 8 (K): HA 3.835 3.835 3.825 0.010 RESID 8 (K): C 175.520 175.520 178.581 -3.061 RESID 8 (K): CA 59.993 59.993 58.346 1.647 RESID 8 (K): CB 33.689 33.689 30.908 2.781 RESID 8 (K): H 8.775 8.775 7.085 1.690 RESID 9 (Q): N 113.516 113.516 118.737 -5.221 RESID 9 (Q): HA 4.149 4.149 4.131 0.018 RESID 9 (Q): C 177.615 177.615 177.505 0.110 RESID 9 (Q): CA 56.819 56.819 58.104 -1.285 RESID 9 (Q): CB 30.019 30.019 29.085 0.934 RESID 9 (Q): H 7.355 7.355 7.817 -0.462 RESID 10 (R): N 118.294 118.294 115.753 2.541 RESID 10 (R): HA 4.302 4.302 4.230 0.072 RESID 10 (R): C 179.380 179.380 176.960 2.420 RESID 10 (R): CA 57.268 57.268 57.056 0.212 RESID 10 (R): CB 31.642 31.642 30.704 0.938 RESID 10 (R): H 7.936 7.936 7.776 0.160 RESID 11 (R): N 121.137 121.137 119.817 1.320 RESID 11 (R): HA 4.680 4.680 4.666 0.014 RESID 11 (R): CA 53.453 53.453 54.706 -1.253 RESID 11 (R): CB 32.938 32.938 32.658 0.280 RESID 11 (R): H 7.390 7.390 7.677 -0.287 RESID 12 (T): N 116.819 116.819 119.151 -2.332 RESID 12 (T): HA 4.359 4.359 4.260 0.099 RESID 12 (T): C 174.989 174.989 176.441 -1.452 RESID 12 (T): CA 61.748 61.748 62.205 -0.457 RESID 12 (T): CB 71.068 71.068 70.012 1.056 RESID 12 (T): H 8.953 8.953 8.235 0.718 RESID 13 (F): N 123.200 123.200 122.916 0.284 RESID 13 (F): HA 4.028 4.028 4.198 -0.170 RESID 13 (F): C 176.029 176.029 176.905 -0.876 RESID 13 (F): CA 62.864 62.864 62.607 0.257 RESID 13 (F): CB 39.560 39.560 39.406 0.154 RESID 13 (F): H 9.284 9.284 8.964 0.320 RESID 14 (E): N 115.414 115.414 118.140 -2.726 RESID 14 (E): HA 3.794 3.794 3.933 -0.139 RESID 14 (E): C 180.081 180.081 178.947 1.134 RESID 14 (E): CA 60.619 60.619 60.127 0.492 RESID 14 (E): CB 28.852 28.852 28.581 0.271 RESID 14 (E): H 8.973 8.973 8.738 0.235 RESID 15 (Q): N 119.276 119.276 118.293 0.983 RESID 15 (Q): HA 4.000 4.000 4.131 -0.131 RESID 15 (Q): C 177.978 177.978 179.112 -1.134 RESID 15 (Q): CA 58.835 58.835 59.159 -0.324 RESID 15 (Q): CB 29.370 29.370 28.199 1.171 RESID 15 (Q): H 7.756 7.756 8.611 -0.855 RESID 16 (R): N 121.336 121.336 120.865 0.471 RESID 16 (R): HA 4.270 4.270 4.222 0.048 RESID 16 (R): C 177.416 177.416 178.754 -1.338 RESID 16 (R): CA 61.375 61.375 59.719 1.656 RESID 16 (R): CB 30.605 30.605 30.356 0.249 RESID 16 (R): H 8.645 8.645 7.995 0.650 RESID 17 (V): N 117.630 117.630 120.785 -3.155 RESID 17 (V): HA 3.857 3.857 3.567 0.290 RESID 17 (V): C 179.748 179.748 177.012 2.736 RESID 17 (V): CA 65.726 65.726 65.557 0.169 RESID 17 (V): CB 32.194 32.194 31.811 0.383 RESID 17 (V): H 8.373 8.373 8.190 0.183 RESID 18 (E): N 120.864 120.864 119.809 1.055 RESID 18 (E): HA 4.302 4.302 3.867 0.435 RESID 18 (E): C 177.728 177.728 178.175 -0.447 RESID 18 (E): CA 58.486 58.486 59.932 -1.446 RESID 18 (E): CB 29.382 29.382 29.444 -0.062 RESID 18 (E): H 7.368 7.368 8.633 -1.265 RESID 19 (D): N 121.425 121.425 120.259 1.166 RESID 19 (D): HA 4.434 4.434 4.439 -0.005 RESID 19 (D): C 179.978 179.978 178.896 1.082 RESID 19 (D): CA 57.422 57.422 57.257 0.165 RESID 19 (D): CB 41.287 41.287 40.555 0.732 RESID 19 (D): H 8.671 8.671 7.982 0.689 RESID 20 (V): N 119.730 119.730 120.075 -0.345 RESID 20 (V): HA 3.205 3.205 3.229 -0.024 RESID 20 (V): C 176.284 176.284 177.536 -1.252 RESID 20 (V): CA 66.315 66.315 67.024 -0.709 RESID 20 (V): CB 31.107 31.107 31.395 -0.288 RESID 20 (V): H 7.999 7.999 7.650 0.349 RESID 21 (R): N 121.455 121.455 119.593 1.862 RESID 21 (R): HA 3.814 3.814 3.908 -0.094 RESID 21 (R): C 180.120 180.120 178.456 1.664 RESID 21 (R): CA 59.830 59.830 58.686 1.144 RESID 21 (R): CB 29.946 29.946 29.089 0.857 RESID 21 (R): H 8.098 8.098 7.830 0.268 RESID 22 (L): N 117.826 117.826 121.562 -3.736 RESID 22 (L): HA 4.049 4.049 4.065 -0.016 RESID 22 (L): C 180.115 180.115 178.622 1.493 RESID 22 (L): CA 57.790 57.790 57.968 -0.178 RESID 22 (L): CB 42.142 42.142 41.781 0.361 RESID 22 (L): H 8.207 8.207 8.301 -0.094 RESID 23 (I): N 121.450 121.450 119.201 2.249 RESID 23 (I): HA 4.013 4.013 3.625 0.388 RESID 23 (I): C 178.149 178.149 177.892 0.257 RESID 23 (I): CA 62.171 62.171 64.704 -2.533 RESID 23 (I): CB 38.106 38.106 37.625 0.481 RESID 23 (I): H 8.105 8.105 7.938 0.167 RESID 24 (R): N 121.139 121.139 119.381 1.758 RESID 24 (R): HA 3.987 3.987 4.015 -0.028 RESID 24 (R): C 178.702 178.702 179.031 -0.329 RESID 24 (R): CA 57.718 57.718 58.898 -1.180 RESID 24 (R): CB 28.769 28.769 29.689 -0.920 RESID 24 (R): H 8.601 8.601 8.231 0.370 RESID 25 (E): N 118.054 118.054 118.520 -0.466 RESID 25 (E): HA 4.026 4.026 4.071 -0.045 RESID 25 (E): C 178.492 178.492 178.167 0.325 RESID 25 (E): CA 58.780 58.780 58.554 0.225 RESID 25 (E): CB 30.001 30.001 29.723 0.278 RESID 25 (E): H 7.423 7.423 8.044 -0.621 RESID 26 (Q): N 116.350 116.350 116.757 -0.407 RESID 26 (Q): HA 3.936 3.936 4.052 -0.116 RESID 26 (Q): C 176.305 176.305 176.933 -0.628 RESID 26 (Q): CA 57.503 57.503 57.258 0.245 RESID 26 (Q): CB 30.207 30.207 29.479 0.728 RESID 26 (Q): H 7.524 7.524 7.598 -0.074 RESID 27 (H): N 116.017 116.017 118.357 -2.340 RESID 27 (H): HA 4.930 4.930 5.056 -0.126 RESID 27 (H): CA 53.054 53.054 52.684 0.369 RESID 27 (H): CB 30.747 30.747 29.697 1.050 RESID 27 (H): H 8.284 8.284 8.149 0.135 RESID 28 (P): HA 4.581 4.581 4.498 0.083 RESID 28 (P): CA 64.919 64.919 64.535 0.384 RESID 28 (P): CB 32.455 32.455 32.280 0.175 RESID 29 (T): N 107.011 107.011 107.304 -0.293 RESID 29 (T): HA 4.599 4.599 4.340 0.259 RESID 29 (T): C 172.884 172.884 174.258 -1.374 RESID 29 (T): CA 60.810 60.810 61.692 -0.882 RESID 29 (T): CB 68.531 68.531 68.660 -0.129 RESID 29 (T): H 7.890 7.890 8.267 -0.377 RESID 30 (K): N 117.679 117.679 121.019 -3.340 RESID 30 (K): HA 4.858 4.858 4.895 -0.037 RESID 30 (K): C 174.310 174.310 174.727 -0.417 RESID 30 (K): CA 53.751 53.751 53.962 -0.211 RESID 30 (K): CB 35.804 35.804 35.584 0.220 RESID 30 (K): H 7.441 7.441 7.512 -0.071 RESID 31 (I): N 122.849 122.849 121.023 1.826 RESID 31 (I): HA 4.105 4.105 4.508 -0.403 RESID 31 (I): CA 54.801 54.801 56.403 -1.602 RESID 31 (I): CB 38.265 38.265 39.329 -1.064 RESID 31 (I): H 9.304 9.304 8.966 0.338 RESID 32 (P): HA 5.159 5.159 5.119 0.040 RESID 32 (P): C 174.164 174.164 175.865 -1.701 RESID 32 (P): CA 61.503 61.503 61.736 -0.233 RESID 32 (P): CB 31.145 31.145 31.754 -0.609 RESID 33 (V): N 125.606 125.606 124.399 1.207 RESID 33 (V): HA 5.213 5.213 4.918 0.294 RESID 33 (V): C 173.654 173.654 173.714 -0.060 RESID 33 (V): CA 60.044 60.044 59.179 0.865 RESID 33 (V): CB 35.604 35.604 35.879 -0.275 RESID 33 (V): H 9.424 9.424 8.676 0.748 RESID 34 (I): N 128.241 128.241 126.372 1.869 RESID 34 (I): HA 4.833 4.833 4.725 0.108 RESID 34 (I): C 175.605 175.605 174.733 0.872 RESID 34 (I): CA 56.765 56.765 57.930 -1.165 RESID 34 (I): CB 36.799 36.799 38.017 -1.218 RESID 34 (I): H 8.721 8.721 9.044 -0.323 RESID 35 (I): N 125.650 125.650 128.857 -3.207 RESID 35 (I): HA 4.836 4.836 4.613 0.223 RESID 35 (I): C 174.887 174.887 174.399 0.488 RESID 35 (I): CA 60.945 60.945 60.452 0.493 RESID 35 (I): CB 39.210 39.210 39.317 -0.107 RESID 35 (I): H 9.034 9.034 9.019 0.015 RESID 36 (E): N 122.657 122.657 127.749 -5.092 RESID 36 (E): HA 4.861 4.861 4.761 0.100 RESID 36 (E): C 173.848 173.848 174.333 -0.485 RESID 36 (E): CA 53.932 53.932 54.049 -0.117 RESID 36 (E): CB 35.282 35.282 34.070 1.212 RESID 36 (E): H 8.303 8.303 8.744 -0.441 RESID 37 (R): N 123.228 123.228 124.008 -0.780 RESID 37 (R): HA 2.726 2.726 3.223 -0.497 RESID 37 (R): C 176.359 176.359 175.761 0.598 RESID 37 (R): CA 56.359 56.359 56.081 0.278 RESID 37 (R): CB 31.341 31.341 31.064 0.277 RESID 37 (R): H 8.856 8.856 8.469 0.387 RESID 38 (Y): N 128.981 128.981 127.335 1.646 RESID 38 (Y): HA 4.352 4.352 4.319 0.033 RESID 38 (Y): C 177.316 177.316 177.038 0.278 RESID 38 (Y): CA 57.712 57.712 58.506 -0.794 RESID 38 (Y): CB 39.472 39.472 40.116 -0.644 RESID 38 (Y): H 8.628 8.628 8.488 0.140 RESID 39 (K): N 130.635 130.635 125.577 5.058 RESID 39 (K): HA 3.822 3.822 3.757 0.065 RESID 39 (K): CA 58.887 58.887 58.090 0.797 RESID 39 (K): CB 31.771 31.771 31.570 0.201 RESID 39 (K): H 8.594 8.594 7.756 0.838 RESID 40 (G): C 173.447 173.447 174.089 -0.642 RESID 40 (G): CA 44.663 44.663 44.043 0.620 RESID 40 (G): H 5.188 5.188 6.412 -1.224 RESID 41 (E): N 122.836 122.836 120.413 2.423 RESID 41 (E): HA 4.257 4.257 4.334 -0.077 RESID 41 (E): C 176.524 176.524 175.938 0.586 RESID 41 (E): CA 56.525 56.525 57.292 -0.767 RESID 41 (E): CB 30.985 30.985 30.054 0.931 RESID 41 (E): H 7.380 7.380 7.315 0.065 RESID 42 (K): N 124.040 124.040 123.562 0.478 RESID 42 (K): HA 4.675 4.675 4.521 0.154 RESID 42 (K): C 177.538 177.538 177.491 0.047 RESID 42 (K): CA 55.840 55.840 56.861 -1.020 RESID 42 (K): CB 34.979 34.979 33.719 1.260 RESID 42 (K): H 9.034 9.034 8.637 0.397 RESID 43 (Q): N 119.259 119.259 119.510 -0.251 RESID 43 (Q): HA 4.542 4.542 4.271 0.271 RESID 43 (Q): C 177.336 177.336 176.206 1.130 RESID 43 (Q): CA 57.673 57.673 57.501 0.172 RESID 43 (Q): CB 30.782 30.782 29.063 1.719 RESID 43 (Q): H 8.435 8.435 8.389 0.046 RESID 44 (L): N 120.760 120.760 121.878 -1.118 RESID 44 (L): HA 4.695 4.695 4.675 0.020 RESID 44 (L): CA 53.245 53.245 52.097 1.148 RESID 44 (L): CB 43.596 43.596 42.543 1.053 RESID 44 (L): H 9.126 9.126 7.735 1.391 RESID 45 (P): HA 4.717 4.717 4.617 0.100 RESID 45 (P): C 175.797 175.797 176.574 -0.777 RESID 45 (P): CA 62.111 62.111 62.432 -0.321 RESID 45 (P): CB 32.592 32.592 32.586 0.007 RESID 46 (V): N 119.052 119.052 121.555 -2.503 RESID 46 (V): HA 3.867 3.867 4.269 -0.402 RESID 46 (V): C 175.640 175.640 176.189 -0.549 RESID 46 (V): CA 62.944 62.944 62.018 0.926 RESID 46 (V): CB 32.799 32.799 33.190 -0.391 RESID 46 (V): H 8.543 8.543 8.213 0.330 RESID 47 (L): N 130.203 130.203 127.264 2.939 RESID 47 (L): HA 4.309 4.309 4.481 -0.172 RESID 47 (L): C 176.198 176.198 177.363 -1.165 RESID 47 (L): CA 55.006 55.006 55.340 -0.334 RESID 47 (L): CB 43.832 43.832 42.265 1.567 RESID 47 (L): H 7.799 7.799 8.473 -0.674 RESID 48 (D): N 122.403 122.403 121.598 0.805 RESID 48 (D): HA 4.263 4.263 4.542 -0.279 RESID 48 (D): C 175.294 175.294 175.637 -0.343 RESID 48 (D): CA 55.832 55.832 56.100 -0.268 RESID 48 (D): CB 40.184 40.184 41.385 -1.201 RESID 48 (D): H 8.780 8.780 8.568 0.212 RESID 49 (K): N 119.569 119.569 117.254 2.315 RESID 49 (K): HA 4.585 4.585 4.508 0.077 RESID 49 (K): C 174.678 174.678 175.455 -0.777 RESID 49 (K): CA 53.652 53.652 55.564 -1.912 RESID 49 (K): CB 35.945 35.945 35.229 0.716 RESID 49 (K): H 7.280 7.280 8.030 -0.750 RESID 50 (T): N 110.862 110.862 109.393 1.469 RESID 50 (T): HA 4.811 4.811 4.765 0.046 RESID 50 (T): C 172.425 172.425 174.548 -2.123 RESID 50 (T): CA 62.645 62.645 61.928 0.717 RESID 50 (T): CB 71.648 71.648 69.890 1.758 RESID 50 (T): H 8.042 8.042 8.294 -0.252 RESID 51 (K): N 120.008 120.008 122.791 -2.783 RESID 51 (K): HA 4.625 4.625 4.558 0.067 RESID 51 (K): C 175.082 175.082 175.919 -0.837 RESID 51 (K): CA 54.704 54.704 57.047 -2.343 RESID 51 (K): CB 32.376 32.376 32.896 -0.520 RESID 51 (K): H 7.119 7.119 7.751 -0.632 RESID 52 (F): N 122.640 122.640 124.188 -1.548 RESID 52 (F): HA 5.337 5.337 4.737 0.600 RESID 52 (F): C 174.213 174.213 174.038 0.175 RESID 52 (F): CA 56.611 56.611 56.998 -0.387 RESID 52 (F): CB 43.140 43.140 43.404 -0.264 RESID 52 (F): H 9.709 9.709 9.217 0.492 RESID 53 (L): N 122.157 122.157 122.717 -0.560 RESID 53 (L): HA 4.947 4.947 5.246 -0.299 RESID 53 (L): C 175.769 175.769 175.498 0.271 RESID 53 (L): CA 52.957 52.957 53.684 -0.727 RESID 53 (L): CB 44.415 44.415 44.284 0.131 RESID 53 (L): H 8.959 8.959 8.391 0.568 RESID 54 (V): N 124.919 124.919 122.746 2.173 RESID 54 (V): HA 4.559 4.559 4.531 0.028 RESID 54 (V): CA 59.130 59.130 58.250 0.880 RESID 54 (V): CB 34.968 34.968 34.744 0.224 RESID 54 (V): H 8.922 8.922 8.777 0.145 RESID 55 (P): HA 4.441 4.441 4.897 -0.456 RESID 55 (P): C 176.594 176.594 177.690 -1.096 RESID 55 (P): CA 64.315 64.315 62.044 2.271 RESID 55 (P): CB 32.665 32.665 32.372 0.293 RESID 56 (D): N 120.522 120.522 121.038 -0.516 RESID 56 (D): HA 3.862 3.862 4.277 -0.415 RESID 56 (D): C 175.809 175.809 176.123 -0.314 RESID 56 (D): CA 56.749 56.749 56.519 0.230 RESID 56 (D): CB 40.510 40.510 40.496 0.014 RESID 56 (D): H 8.347 8.347 8.236 0.112 RESID 57 (H): N 113.482 113.482 114.266 -0.784 RESID 57 (H): HA 4.720 4.720 4.676 0.044 RESID 57 (H): C 176.507 176.507 175.175 1.332 RESID 57 (H): CA 55.589 55.589 55.300 0.289 RESID 57 (H): CB 30.643 30.643 29.113 1.530 RESID 57 (H): H 7.557 7.557 7.806 -0.249 RESID 58 (V): N 123.279 123.279 121.408 1.871 RESID 58 (V): HA 3.836 3.836 4.177 -0.341 RESID 58 (V): C 175.019 175.019 174.560 0.459 RESID 58 (V): CA 62.823 62.823 60.876 1.947 RESID 58 (V): CB 32.310 32.310 34.147 -1.837 RESID 58 (V): H 7.345 7.345 7.499 -0.154 RESID 59 (N): N 123.781 123.781 122.150 1.631 RESID 59 (N): HA 5.126 5.126 5.160 -0.034 RESID 59 (N): C 176.558 176.558 176.495 0.063 RESID 59 (N): CA 51.485 51.485 51.881 -0.396 RESID 59 (N): CB 40.107 40.107 40.536 -0.429 RESID 59 (N): H 8.735 8.735 8.453 0.282 RESID 60 (M): N 117.453 117.453 119.571 -2.118 RESID 60 (M): HA 4.395 4.395 4.097 0.298 RESID 60 (M): C 178.144 178.144 178.131 0.013 RESID 60 (M): CA 57.097 57.097 57.342 -0.244 RESID 60 (M): CB 30.140 30.140 30.755 -0.615 RESID 60 (M): H 8.227 8.227 8.868 -0.641 RESID 61 (S): N 114.216 114.216 115.372 -1.156 RESID 61 (S): HA 4.111 4.111 4.049 0.062 RESID 61 (S): C 177.335 177.335 176.388 0.947 RESID 61 (S): CA 61.590 61.590 62.527 -0.937 RESID 61 (S): CB 62.402 62.402 62.886 -0.485 RESID 61 (S): H 8.464 8.464 8.507 -0.043 RESID 62 (E): N 123.004 123.004 121.483 1.521 RESID 62 (E): HA 4.047 4.047 4.102 -0.055 RESID 62 (E): C 178.686 178.686 178.663 0.023 RESID 62 (E): CA 58.625 58.625 58.847 -0.222 RESID 62 (E): CB 29.654 29.654 28.916 0.738 RESID 62 (E): H 7.994 7.994 7.781 0.213 RESID 63 (L): N 120.818 120.818 121.900 -1.082 RESID 63 (L): HA 3.965 3.965 4.001 -0.036 RESID 63 (L): C 178.046 178.046 178.520 -0.474 RESID 63 (L): CA 57.920 57.920 57.920 -0.000 RESID 63 (L): CB 41.624 41.624 41.396 0.228 RESID 63 (L): H 8.130 8.130 7.834 0.296 RESID 64 (I): N 118.528 118.528 120.409 -1.881 RESID 64 (I): HA 3.369 3.369 3.520 -0.151 RESID 64 (I): C 177.127 177.127 177.580 -0.453 RESID 64 (I): CA 66.678 66.678 66.337 0.341 RESID 64 (I): CB 38.444 38.444 37.731 0.713 RESID 64 (I): H 8.488 8.488 8.625 -0.137 RESID 65 (K): N 118.336 118.336 120.522 -2.186 RESID 65 (K): HA 3.701 3.701 3.871 -0.170 RESID 65 (K): C 179.291 179.291 179.090 0.201 RESID 65 (K): CA 60.440 60.440 60.016 0.424 RESID 65 (K): CB 32.371 32.371 32.298 0.073 RESID 65 (K): H 7.347 7.347 7.631 -0.284 RESID 66 (I): N 120.171 120.171 119.999 0.172 RESID 66 (I): HA 3.578 3.578 3.632 -0.054 RESID 66 (I): C 178.873 178.873 178.124 0.749 RESID 66 (I): CA 65.160 65.160 65.395 -0.235 RESID 66 (I): CB 38.633 38.633 37.994 0.639 RESID 66 (I): H 7.901 7.901 8.179 -0.278 RESID 67 (I): N 121.185 121.185 120.379 0.806 RESID 67 (I): HA 3.446 3.446 3.531 -0.085 RESID 67 (I): C 177.150 177.150 177.657 -0.507 RESID 67 (I): CA 62.806 62.806 64.741 -1.935 RESID 67 (I): CB 34.995 34.995 37.499 -2.505 RESID 67 (I): H 8.290 8.290 8.015 0.275 RESID 68 (R): N 119.173 119.173 118.505 0.668 RESID 68 (R): HA 2.931 2.931 3.655 -0.724 RESID 68 (R): C 178.496 178.496 178.472 0.024 RESID 68 (R): CA 60.636 60.636 59.600 1.036 RESID 68 (R): CB 30.440 30.440 29.589 0.851 RESID 68 (R): H 8.438 8.438 8.345 0.093 RESID 69 (R): N 116.511 116.511 120.180 -3.669 RESID 69 (R): HA 4.134 4.134 3.950 0.184 RESID 69 (R): C 180.262 180.262 179.083 1.179 RESID 69 (R): CA 58.707 58.707 59.716 -1.009 RESID 69 (R): CB 29.953 29.953 30.211 -0.258 RESID 69 (R): H 7.497 7.497 8.396 -0.899 RESID 70 (R): N 123.297 123.297 119.819 3.478 RESID 70 (R): HA 4.016 4.016 4.101 -0.085 RESID 70 (R): C 178.700 178.700 178.274 0.426 RESID 70 (R): CA 59.460 59.460 58.758 0.702 RESID 70 (R): CB 30.312 30.312 29.609 0.703 RESID 70 (R): H 8.075 8.075 7.969 0.106 RESID 71 (L): N 116.829 116.829 117.703 -0.874 RESID 71 (L): HA 4.065 4.065 4.260 -0.195 RESID 71 (L): C 174.956 174.956 176.056 -1.100 RESID 71 (L): CA 55.126 55.126 55.011 0.115 RESID 71 (L): CB 43.246 43.246 42.037 1.209 RESID 71 (L): H 7.719 7.719 7.643 0.076 RESID 72 (Q): N 114.991 114.991 113.122 1.869 RESID 72 (Q): HA 3.836 3.836 3.868 -0.032 RESID 72 (Q): C 175.683 175.683 175.402 0.281 RESID 72 (Q): CA 56.325 56.325 56.266 0.059 RESID 72 (Q): CB 26.004 26.004 25.576 0.428 RESID 72 (Q): H 7.744 7.744 7.666 0.078 RESID 73 (L): N 115.045 115.045 119.384 -4.339 RESID 73 (L): HA 4.236 4.236 4.009 0.227 RESID 73 (L): C 178.762 178.762 176.823 1.939 RESID 73 (L): CA 54.386 54.386 55.492 -1.106 RESID 73 (L): CB 42.091 42.091 42.073 0.018 RESID 73 (L): H 7.500 7.500 7.876 -0.376 RESID 74 (N): N 121.700 121.700 124.041 -2.341 RESID 74 (N): HA 4.690 4.690 4.482 0.208 RESID 74 (N): C 176.617 176.617 175.910 0.707 RESID 74 (N): CA 52.685 52.685 54.184 -1.498 RESID 74 (N): CB 39.598 39.598 39.713 -0.115 RESID 74 (N): H 9.045 9.045 8.373 0.672 RESID 75 (A): N 123.952 123.952 123.953 -0.001 RESID 75 (A): HA 3.964 3.964 4.323 -0.359 RESID 75 (A): C 178.131 178.131 176.892 1.239 RESID 75 (A): CA 54.868 54.868 53.008 1.860 RESID 75 (A): CB 18.718 18.718 18.820 -0.102 RESID 75 (A): H 8.784 8.784 8.617 0.167 RESID 76 (N): N 112.295 112.295 114.633 -2.338 RESID 76 (N): HA 4.580 4.580 4.732 -0.152 RESID 76 (N): C 175.448 175.448 174.717 0.731 RESID 76 (N): CA 53.214 53.214 52.957 0.257 RESID 76 (N): CB 38.320 38.320 39.874 -1.554 RESID 76 (N): H 8.391 8.391 8.313 0.078 RESID 77 (Q): N 120.577 120.577 119.638 0.939 RESID 77 (Q): HA 4.273 4.273 4.688 -0.415 RESID 77 (Q): C 175.045 175.045 173.863 1.182 RESID 77 (Q): CA 55.805 55.805 55.011 0.794 RESID 77 (Q): CB 30.157 30.157 30.766 -0.609 RESID 77 (Q): H 7.552 7.552 7.503 0.049 RESID 78 (A): N 130.670 130.670 123.751 6.919 RESID 78 (A): HA 4.171 4.171 4.584 -0.413 RESID 78 (A): C 176.512 176.512 175.400 1.112 RESID 78 (A): CA 52.842 52.842 51.320 1.522 RESID 78 (A): CB 20.060 20.060 21.469 -1.409 RESID 78 (A): H 8.799 8.799 8.706 0.093 RESID 79 (F): N 119.325 119.325 117.468 1.857 RESID 79 (F): HA 4.434 4.434 5.266 -0.832 RESID 79 (F): C 171.726 171.726 172.586 -0.860 RESID 79 (F): CA 59.145 59.145 55.337 3.808 RESID 79 (F): CB 42.171 42.171 41.916 0.255 RESID 79 (F): H 7.664 7.664 8.283 -0.619 RESID 80 (F): N 126.314 126.314 116.698 9.616 RESID 80 (F): HA 4.392 4.392 4.579 -0.187 RESID 80 (F): C 177.169 177.169 173.341 3.828 RESID 80 (F): CA 56.653 56.653 55.636 1.017 RESID 80 (F): CB 41.933 41.933 42.756 -0.823 RESID 80 (F): H 8.508 8.508 8.671 -0.163 RESID 81 (L): N 121.426 121.426 122.822 -1.396 RESID 81 (L): HA 4.851 4.851 5.085 -0.234 RESID 81 (L): C 174.488 174.488 174.948 -0.460 RESID 81 (L): CA 53.197 53.197 54.026 -0.829 RESID 81 (L): CB 45.100 45.100 44.118 0.982 RESID 81 (L): H 8.229 8.229 8.349 -0.120 RESID 82 (L): N 125.155 125.155 127.148 -1.993 RESID 82 (L): HA 4.833 4.833 4.542 0.291 RESID 82 (L): C 177.166 177.166 175.407 1.759 RESID 82 (L): CA 54.197 54.197 54.131 0.066 RESID 82 (L): CB 43.442 43.442 43.530 -0.088 RESID 82 (L): H 9.400 9.400 8.897 0.503 RESID 83 (V): N 123.886 123.886 120.006 3.880 RESID 83 (V): HA 4.379 4.379 4.436 -0.057 RESID 83 (V): C 175.810 175.810 176.550 -0.740 RESID 83 (V): CA 61.677 61.677 61.417 0.260 RESID 83 (V): CB 33.758 33.758 33.119 0.639 RESID 83 (V): H 8.721 8.721 8.309 0.412 RESID 84 (N): N 126.474 126.474 126.502 -0.028 RESID 84 (N): HA 4.396 4.396 4.433 -0.037 RESID 84 (N): C 175.164 175.164 175.174 -0.010 RESID 84 (N): CA 54.738 54.738 55.248 -0.510 RESID 84 (N): CB 37.950 37.950 38.486 -0.536 RESID 84 (N): H 9.707 9.707 9.535 0.172 RESID 85 (G): N 101.296 101.296 105.226 -3.930 RESID 85 (G): C 173.680 173.680 173.340 0.340 RESID 85 (G): CA 45.603 45.603 45.037 0.566 RESID 85 (G): H 8.644 8.644 8.395 0.249 RESID 86 (H): N 117.238 117.238 116.928 0.310 RESID 86 (H): HA 5.017 5.017 4.956 0.061 RESID 86 (H): C 173.841 173.841 174.134 -0.293 RESID 86 (H): CA 53.796 53.796 53.349 0.447 RESID 86 (H): CB 31.280 31.280 31.837 -0.557 RESID 86 (H): H 7.918 7.918 8.249 -0.331 RESID 87 (S): N 118.179 118.179 120.164 -1.985 RESID 87 (S): HA 4.699 4.699 4.513 0.186 RESID 87 (S): C 175.904 175.904 174.510 1.394 RESID 87 (S): CA 58.271 58.271 57.900 0.371 RESID 87 (S): CB 63.735 63.735 62.355 1.379 RESID 87 (S): H 8.977 8.977 8.852 0.125 RESID 88 (M): N 125.472 125.472 121.750 3.722 RESID 88 (M): HA 4.830 4.830 4.613 0.217 RESID 88 (M): C 176.419 176.419 174.878 1.541 RESID 88 (M): CA 54.899 54.899 55.676 -0.777 RESID 88 (M): CB 33.336 33.336 33.924 -0.588 RESID 88 (M): H 9.184 9.184 8.281 0.903 RESID 89 (V): N 120.747 120.747 120.114 0.633 RESID 89 (V): HA 4.232 4.232 4.289 -0.057 RESID 89 (V): C 175.958 175.958 175.662 0.296 RESID 89 (V): CA 63.154 63.154 61.263 1.891 RESID 89 (V): CB 31.878 31.878 33.683 -1.805 RESID 89 (V): H 8.233 8.233 7.502 0.731 RESID 90 (S): N 117.362 117.362 119.120 -1.758 RESID 90 (S): HA 4.590 4.590 4.541 0.049 RESID 90 (S): C 175.741 175.741 175.624 0.117 RESID 90 (S): CA 57.717 57.717 58.110 -0.393 RESID 90 (S): CB 63.223 63.223 64.056 -0.833 RESID 90 (S): H 8.482 8.482 8.454 0.028 RESID 91 (V): N 120.466 120.466 118.745 1.721 RESID 91 (V): HA 4.047 4.047 4.134 -0.087 RESID 91 (V): C 176.329 176.329 176.213 0.116 RESID 91 (V): CA 63.492 63.492 64.279 -0.787 RESID 91 (V): CB 32.568 32.568 32.114 0.454 RESID 91 (V): H 8.188 8.188 8.594 -0.406 RESID 92 (S): N 116.398 116.398 117.165 -0.767 RESID 92 (S): HA 4.636 4.636 4.412 0.224 RESID 92 (S): C 174.159 174.159 174.596 -0.437 RESID 92 (S): CA 57.805 57.805 59.437 -1.632 RESID 92 (S): CB 63.046 63.046 62.810 0.236 RESID 92 (S): H 8.370 8.370 8.487 -0.117 RESID 93 (T): N 119.211 119.211 116.878 2.333 RESID 93 (T): HA 4.484 4.484 4.520 -0.036 RESID 93 (T): CA 60.884 60.884 60.722 0.162 RESID 93 (T): CB 70.609 70.609 68.570 2.038 RESID 93 (T): H 7.416 7.416 7.402 0.014 RESID 94 (P): HA 4.440 4.440 4.906 -0.466 RESID 94 (P): C 178.775 178.775 177.336 1.439 RESID 94 (P): CA 62.943 62.943 61.741 1.202 RESID 94 (P): CB 32.649 32.649 33.568 -0.919 RESID 95 (I): N 124.174 124.174 122.159 2.015 RESID 95 (I): HA 3.949 3.949 3.874 0.075 RESID 95 (I): C 176.498 176.498 176.867 -0.369 RESID 95 (I): CA 63.904 63.904 63.415 0.489 RESID 95 (I): CB 38.182 38.182 38.273 -0.091 RESID 95 (I): H 9.305 9.305 8.407 0.898 RESID 96 (S): N 116.920 116.920 117.082 -0.162 RESID 96 (S): HA 4.029 4.029 4.119 -0.090 RESID 96 (S): C 176.574 176.574 176.291 0.283 RESID 96 (S): CA 61.356 61.356 61.979 -0.623 RESID 96 (S): CB 61.723 61.723 62.366 -0.643 RESID 96 (S): H 8.335 8.335 8.372 -0.037 RESID 97 (E): N 123.255 123.255 122.917 0.338 RESID 97 (E): HA 4.278 4.278 4.355 -0.077 RESID 97 (E): C 179.716 179.716 179.165 0.551 RESID 97 (E): CA 58.792 58.792 58.715 0.077 RESID 97 (E): CB 29.562 29.562 29.198 0.364 RESID 97 (E): H 7.376 7.376 7.963 -0.587 RESID 98 (V): N 121.137 121.137 120.880 0.257 RESID 98 (V): HA 3.802 3.802 3.658 0.144 RESID 98 (V): C 177.637 177.637 178.026 -0.389 RESID 98 (V): CA 65.824 65.824 66.219 -0.395 RESID 98 (V): CB 32.154 32.154 30.716 1.438 RESID 98 (V): H 7.387 7.387 7.890 -0.503 RESID 99 (Y): N 118.927 118.927 121.702 -2.775 RESID 99 (Y): HA 3.990 3.990 4.075 -0.085 RESID 99 (Y): C 176.081 176.081 176.799 -0.718 RESID 99 (Y): CA 62.223 62.223 61.553 0.670 RESID 99 (Y): CB 38.982 38.982 38.369 0.613 RESID 99 (Y): H 9.048 9.048 8.478 0.570 RESID 100 (E): N 113.894 113.894 116.476 -2.582 RESID 100 (E): HA 3.846 3.846 3.456 0.390 RESID 100 (E): C 177.989 177.989 178.174 -0.185 RESID 100 (E): CA 59.087 59.087 58.477 0.610 RESID 100 (E): CB 29.382 29.382 28.767 0.615 RESID 100 (E): H 7.422 7.422 8.114 -0.692 RESID 101 (S): N 108.991 108.991 114.083 -5.092 RESID 101 (S): HA 4.524 4.524 4.431 0.093 RESID 101 (S): C 176.628 176.628 175.456 1.172 RESID 101 (S): CA 60.349 60.349 60.329 0.020 RESID 101 (S): CB 64.741 64.741 63.946 0.795 RESID 101 (S): H 7.424 7.424 7.735 -0.311 RESID 102 (E): N 116.533 116.533 118.917 -2.384 RESID 102 (E): HA 4.744 4.744 4.587 0.157 RESID 102 (E): C 176.774 176.774 175.605 1.169 RESID 102 (E): CA 55.581 55.581 55.822 -0.241 RESID 102 (E): CB 30.697 30.697 30.956 -0.259 RESID 102 (E): H 8.487 8.487 7.782 0.705 RESID 103 (K): N 118.370 118.370 120.089 -1.719 RESID 103 (K): HA 4.178 4.178 4.070 0.108 RESID 103 (K): C 175.018 175.018 176.484 -1.466 RESID 103 (K): CA 57.329 57.329 56.868 0.461 RESID 103 (K): CB 32.186 32.186 31.922 0.264 RESID 103 (K): H 7.831 7.831 7.684 0.147 RESID 104 (D): N 123.500 123.500 124.320 -0.820 RESID 104 (D): HA 4.755 4.755 4.641 0.114 RESID 104 (D): C 177.383 177.383 177.561 -0.178 RESID 104 (D): CA 53.846 53.846 53.735 0.111 RESID 104 (D): CB 43.411 43.411 43.458 -0.047 RESID 104 (D): H 9.041 9.041 8.235 0.806 RESID 105 (E): N 125.448 125.448 120.035 5.413 RESID 105 (E): HA 4.180 4.180 4.181 -0.001 RESID 105 (E): C 177.519 177.519 177.020 0.499 RESID 105 (E): CA 59.529 59.529 58.475 1.054 RESID 105 (E): CB 30.044 30.044 29.421 0.623 RESID 105 (E): H 8.906 8.906 8.844 0.062 RESID 106 (D): N 118.824 118.824 117.676 1.148 RESID 106 (D): HA 4.179 4.179 4.653 -0.474 RESID 106 (D): C 176.223 176.223 177.434 -1.211 RESID 106 (D): CA 54.756 54.756 53.733 1.024 RESID 106 (D): CB 39.999 39.999 41.212 -1.213 RESID 106 (D): H 10.036 10.036 8.538 1.498 RESID 107 (G): N 105.866 105.866 106.735 -0.869 RESID 107 (G): C 175.136 175.136 174.505 0.631 RESID 107 (G): CA 45.222 45.222 45.297 -0.076 RESID 107 (G): H 8.001 8.001 8.175 -0.174 RESID 108 (F): N 123.820 123.820 121.226 2.594 RESID 108 (F): HA 4.662 4.662 4.419 0.243 RESID 108 (F): C 174.899 174.899 175.711 -0.812 RESID 108 (F): CA 60.238 60.238 59.588 0.650 RESID 108 (F): CB 40.365 40.365 39.807 0.558 RESID 108 (F): H 9.912 9.912 8.857 1.055 RESID 109 (L): N 120.130 120.130 125.367 -5.237 RESID 109 (L): HA 5.030 5.030 4.833 0.197 RESID 109 (L): C 173.916 173.916 175.240 -1.324 RESID 109 (L): CA 53.424 53.424 54.169 -0.745 RESID 109 (L): CB 45.203 45.203 43.509 1.694 RESID 109 (L): H 7.997 7.997 8.573 -0.576 RESID 110 (Y): N 126.579 126.579 126.167 0.412 RESID 110 (Y): HA 5.003 5.003 4.631 0.372 RESID 110 (Y): C 176.671 176.671 175.298 1.373 RESID 110 (Y): CA 59.058 59.058 58.805 0.253 RESID 110 (Y): CB 39.556 39.556 38.756 0.800 RESID 110 (Y): H 9.377 9.377 9.013 0.364 RESID 111 (M): N 119.240 119.240 121.525 -2.285 RESID 111 (M): HA 5.486 5.486 5.337 0.149 RESID 111 (M): C 175.695 175.695 174.664 1.031 RESID 111 (M): CA 54.124 54.124 54.562 -0.438 RESID 111 (M): CB 36.960 36.960 37.419 -0.459 RESID 111 (M): H 9.658 9.658 9.219 0.439 RESID 112 (V): N 119.865 119.865 116.189 3.676 RESID 112 (V): HA 5.963 5.963 5.562 0.401 RESID 112 (V): C 175.058 175.058 174.351 0.707 RESID 112 (V): CA 58.911 58.911 59.320 -0.409 RESID 112 (V): CB 36.051 36.051 35.284 0.767 RESID 112 (V): H 8.794 8.794 9.118 -0.324 RESID 113 (Y): N 119.664 119.664 118.447 1.217 RESID 113 (Y): HA 6.118 6.118 5.504 0.614 RESID 113 (Y): C 173.375 173.375 173.262 0.113 RESID 113 (Y): CA 54.153 54.153 55.283 -1.130 RESID 113 (Y): CB 43.312 43.312 41.765 1.547 RESID 113 (Y): H 8.315 8.315 8.353 -0.038 RESID 114 (A): N 119.763 119.763 122.097 -2.334 RESID 114 (A): HA 4.800 4.800 5.326 -0.526 RESID 114 (A): C 176.216 176.216 175.168 1.048 RESID 114 (A): CA 51.132 51.132 51.991 -0.859 RESID 114 (A): CB 24.596 24.596 22.349 2.247 RESID 114 (A): H 8.465 8.465 8.624 -0.159 RESID 115 (S): N 114.763 114.763 115.456 -0.693 RESID 115 (S): HA 4.496 4.496 4.912 -0.416 RESID 115 (S): C 172.671 172.671 173.688 -1.017 RESID 115 (S): CA 58.651 58.651 57.524 1.127 RESID 115 (S): CB 63.526 63.526 62.301 1.225 RESID 115 (S): H 9.915 9.915 8.698 1.217 RESID 116 (Q): N 116.611 116.611 123.053 -6.442 RESID 116 (Q): HA 4.484 4.484 4.484 0.000 RESID 116 (Q): C 172.733 172.733 173.659 -0.926 RESID 116 (Q): CA 53.926 53.926 55.601 -1.675 RESID 116 (Q): CB 32.358 32.358 31.396 0.962 RESID 116 (Q): H 7.219 7.219 7.985 -0.766 RESID 117 (E): N 117.623 117.623 120.776 -3.153 RESID 117 (E): HA 3.287 3.287 2.539 0.748 RESID 117 (E): C 175.168 175.168 175.291 -0.123 RESID 117 (E): CA 56.882 56.882 57.094 -0.212 RESID 117 (E): CB 30.522 30.522 29.758 0.764 RESID 117 (E): H 7.882 7.882 8.547 -0.665 RESID 118 (T): N 109.820 109.820 109.065 0.755 RESID 118 (T): HA 4.066 4.066 4.177 -0.111 RESID 118 (T): C 172.355 172.355 173.220 -0.865 RESID 118 (T): CA 60.029 60.029 60.575 -0.546 RESID 118 (T): CB 70.480 70.480 70.260 0.220 RESID 118 (T): H 6.992 6.992 7.163 -0.171 N HA C CA CB H RESID 3 (M): -0.962 -0.323 1.795 0.614 -2.880 -0.050 RESID 4 (G): -0.174 ----- 0.460 0.745 ----- -0.088 RESID 5 (K): -6.010 -0.023 1.502 0.275 1.863 0.012 RESID 6 (T): -0.436 0.092 -0.459 0.034 0.027 0.372 RESID 7 (F): 4.451 -0.054 0.426 1.693 1.586 1.259 RESID 8 (K): -2.956 0.010 -3.061 1.647 2.781 1.690 RESID 9 (Q): -5.221 0.018 0.110 -1.285 0.934 -0.462 RESID 10 (R): 2.541 0.072 2.420 0.212 0.938 0.160 RESID 11 (R): 1.320 0.014 ----- -1.253 0.280 -0.287 RESID 12 (T): -2.332 0.099 -1.452 -0.457 1.056 0.718 RESID 13 (F): 0.284 -0.170 -0.876 0.257 0.154 0.320 RESID 14 (E): -2.726 -0.139 1.134 0.492 0.271 0.235 RESID 15 (Q): 0.983 -0.131 -1.134 -0.324 1.171 -0.855 RESID 16 (R): 0.471 0.048 -1.338 1.656 0.249 0.650 RESID 17 (V): -3.155 0.290 2.736 0.169 0.383 0.183 RESID 18 (E): 1.055 0.435 -0.447 -1.446 -0.062 -1.265 RESID 19 (D): 1.166 -0.005 1.082 0.165 0.732 0.689 RESID 20 (V): -0.345 -0.024 -1.252 -0.709 -0.288 0.349 RESID 21 (R): 1.862 -0.094 1.664 1.144 0.857 0.268 RESID 22 (L): -3.736 -0.016 1.493 -0.178 0.361 -0.094 RESID 23 (I): 2.249 0.388 0.257 -2.533 0.481 0.167 RESID 24 (R): 1.758 -0.028 -0.329 -1.180 -0.920 0.370 RESID 25 (E): -0.466 -0.045 0.325 0.225 0.278 -0.621 RESID 26 (Q): -0.407 -0.116 -0.628 0.245 0.728 -0.074 RESID 27 (H): -2.340 -0.126 ----- 0.369 1.050 0.135 RESID 28 (P): ----- 0.083 ----- 0.384 0.175 ----- RESID 29 (T): -0.293 0.259 -1.374 -0.882 -0.129 -0.377 RESID 30 (K): -3.340 -0.037 -0.417 -0.211 0.220 -0.071 RESID 31 (I): 1.826 -0.403 ----- -1.602 -1.064 0.338 RESID 32 (P): ----- 0.040 -1.701 -0.233 -0.609 ----- RESID 33 (V): 1.207 0.294 -0.060 0.865 -0.275 0.748 RESID 34 (I): 1.869 0.108 0.872 -1.165 -1.218 -0.323 RESID 35 (I): -3.207 0.223 0.488 0.493 -0.107 0.015 RESID 36 (E): -5.092 0.100 -0.485 -0.117 1.212 -0.441 RESID 37 (R): -0.780 -0.497 0.598 0.278 0.277 0.387 RESID 38 (Y): 1.646 0.033 0.278 -0.794 -0.644 0.140 RESID 39 (K): 5.058 0.065 ----- 0.797 0.201 0.838 RESID 40 (G): ----- ----- -0.642 0.620 ----- -1.224 RESID 41 (E): 2.423 -0.077 0.586 -0.767 0.931 0.065 RESID 42 (K): 0.478 0.154 0.047 -1.020 1.260 0.397 RESID 43 (Q): -0.251 0.271 1.130 0.172 1.719 0.046 RESID 44 (L): -1.118 0.020 ----- 1.148 1.053 1.391 RESID 45 (P): ----- 0.100 -0.777 -0.321 0.007 ----- RESID 46 (V): -2.503 -0.402 -0.549 0.926 -0.391 0.330 RESID 47 (L): 2.939 -0.172 -1.165 -0.334 1.567 -0.674 RESID 48 (D): 0.805 -0.279 -0.343 -0.268 -1.201 0.212 RESID 49 (K): 2.315 0.077 -0.777 -1.912 0.716 -0.750 RESID 50 (T): 1.469 0.046 -2.123 0.717 1.758 -0.252 RESID 51 (K): -2.783 0.067 -0.837 -2.343 -0.520 -0.632 RESID 52 (F): -1.548 0.600 0.175 -0.387 -0.264 0.492 RESID 53 (L): -0.560 -0.299 0.271 -0.727 0.131 0.568 RESID 54 (V): 2.173 0.028 ----- 0.880 0.224 0.145 RESID 55 (P): ----- -0.456 -1.096 2.271 0.293 ----- RESID 56 (D): -0.516 -0.415 -0.314 0.230 0.014 0.112 RESID 57 (H): -0.784 0.044 1.332 0.289 1.530 -0.249 RESID 58 (V): 1.871 -0.341 0.459 1.947 -1.837 -0.154 RESID 59 (N): 1.631 -0.034 0.063 -0.396 -0.429 0.282 RESID 60 (M): -2.118 0.298 0.013 -0.244 -0.615 -0.641 RESID 61 (S): -1.156 0.062 0.947 -0.937 -0.485 -0.043 RESID 62 (E): 1.521 -0.055 0.023 -0.222 0.738 0.213 RESID 63 (L): -1.082 -0.036 -0.474 -0.000 0.228 0.296 RESID 64 (I): -1.881 -0.151 -0.453 0.341 0.713 -0.137 RESID 65 (K): -2.186 -0.170 0.201 0.424 0.073 -0.284 RESID 66 (I): 0.172 -0.054 0.749 -0.235 0.639 -0.278 RESID 67 (I): 0.806 -0.085 -0.507 -1.935 -2.505 0.275 RESID 68 (R): 0.668 -0.724 0.024 1.036 0.851 0.093 RESID 69 (R): -3.669 0.184 1.179 -1.009 -0.258 -0.899 RESID 70 (R): 3.478 -0.085 0.426 0.702 0.703 0.106 RESID 71 (L): -0.874 -0.195 -1.100 0.115 1.209 0.076 RESID 72 (Q): 1.869 -0.032 0.281 0.059 0.428 0.078 RESID 73 (L): -4.339 0.227 1.939 -1.106 0.018 -0.376 RESID 74 (N): -2.341 0.208 0.707 -1.498 -0.115 0.672 RESID 75 (A): -0.001 -0.359 1.239 1.860 -0.102 0.167 RESID 76 (N): -2.338 -0.152 0.731 0.257 -1.554 0.078 RESID 77 (Q): 0.939 -0.415 1.182 0.794 -0.609 0.049 RESID 78 (A): 6.919 -0.413 1.112 1.522 -1.409 0.093 RESID 79 (F): 1.857 -0.832 -0.860 3.808 0.255 -0.619 RESID 80 (F): 9.616 -0.187 3.828 1.017 -0.823 -0.163 RESID 81 (L): -1.396 -0.234 -0.460 -0.829 0.982 -0.120 RESID 82 (L): -1.993 0.291 1.759 0.066 -0.088 0.503 RESID 83 (V): 3.880 -0.057 -0.740 0.260 0.639 0.412 RESID 84 (N): -0.028 -0.037 -0.010 -0.510 -0.536 0.172 RESID 85 (G): -3.930 ----- 0.340 0.566 ----- 0.249 RESID 86 (H): 0.310 0.061 -0.293 0.447 -0.557 -0.331 RESID 87 (S): -1.985 0.186 1.394 0.371 1.379 0.125 RESID 88 (M): 3.722 0.217 1.541 -0.777 -0.588 0.903 RESID 89 (V): 0.633 -0.057 0.296 1.891 -1.805 0.731 RESID 90 (S): -1.758 0.049 0.117 -0.393 -0.833 0.028 RESID 91 (V): 1.721 -0.087 0.116 -0.787 0.454 -0.406 RESID 92 (S): -0.767 0.224 -0.437 -1.632 0.236 -0.117 RESID 93 (T): 2.333 -0.036 ----- 0.162 2.038 0.014 RESID 94 (P): ----- -0.466 1.439 1.202 -0.919 ----- RESID 95 (I): 2.015 0.075 -0.369 0.489 -0.091 0.898 RESID 96 (S): -0.162 -0.090 0.283 -0.623 -0.643 -0.037 RESID 97 (E): 0.338 -0.077 0.551 0.077 0.364 -0.587 RESID 98 (V): 0.257 0.144 -0.389 -0.395 1.438 -0.503 RESID 99 (Y): -2.775 -0.085 -0.718 0.670 0.613 0.570 RESID 100 (E): -2.582 0.390 -0.185 0.610 0.615 -0.692 RESID 101 (S): -5.092 0.093 1.172 0.020 0.795 -0.311 RESID 102 (E): -2.384 0.157 1.169 -0.241 -0.259 0.705 RESID 103 (K): -1.719 0.108 -1.466 0.461 0.264 0.147 RESID 104 (D): -0.820 0.114 -0.178 0.111 -0.047 0.806 RESID 105 (E): 5.413 -0.001 0.499 1.054 0.623 0.062 RESID 106 (D): 1.148 -0.474 -1.211 1.024 -1.213 1.498 RESID 107 (G): -0.869 ----- 0.631 -0.076 ----- -0.174 RESID 108 (F): 2.594 0.243 -0.812 0.650 0.558 1.055 RESID 109 (L): -5.237 0.197 -1.324 -0.745 1.694 -0.576 RESID 110 (Y): 0.412 0.372 1.373 0.253 0.800 0.364 RESID 111 (M): -2.285 0.149 1.031 -0.438 -0.459 0.439 RESID 112 (V): 3.676 0.401 0.707 -0.409 0.767 -0.324 RESID 113 (Y): 1.217 0.614 0.113 -1.130 1.547 -0.038 RESID 114 (A): -2.334 -0.526 1.048 -0.859 2.247 -0.159 RESID 115 (S): -0.693 -0.416 -1.017 1.127 1.225 1.217 RESID 116 (Q): -6.442 0.000 -0.926 -1.675 0.962 -0.766 RESID 117 (E): -3.153 0.748 -0.123 -0.212 0.764 -0.665 RESID 118 (T): 0.755 -0.111 -0.865 -0.546 0.220 -0.171 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 110 Average Difference: 0.185 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 121 Average Difference: 0.024 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 109 Average Difference: -0.139 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 117 Average Difference: -0.037 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 113 Average Difference: -0.226 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 111 Average Difference: -0.079 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.140 -0.804 RESID 2 (A): C 177.974 177.974 176.669 1.305 RESID 2 (A): CA 52.785 52.785 52.158 0.627 RESID 2 (A): CB 19.444 19.444 20.225 -0.781 RESID 3 (M): N 119.311 119.311 121.355 -2.044 RESID 3 (M): HA 4.451 4.451 4.610 -0.159 RESID 3 (M): C 176.913 176.913 174.904 2.009 RESID 3 (M): CA 55.679 55.679 55.275 0.404 RESID 3 (M): CB 32.590 32.590 33.777 -1.187 RESID 3 (M): H 8.638 8.638 8.591 0.047 RESID 4 (G): N 110.281 110.281 111.119 -0.838 RESID 4 (G): C 174.180 174.180 174.091 0.089 RESID 4 (G): CA 45.495 45.495 44.814 0.681 RESID 4 (G): H 8.552 8.552 8.603 -0.051 RESID 5 (K): N 120.818 120.818 126.076 -5.258 RESID 5 (K): HA 4.509 4.509 4.599 -0.090 RESID 5 (K): C 177.605 177.605 176.584 1.021 RESID 5 (K): CA 56.134 56.134 55.436 0.698 RESID 5 (K): CB 34.813 34.813 34.217 0.596 RESID 5 (K): H 8.133 8.133 8.068 0.065 RESID 6 (T): N 114.781 114.781 115.293 -0.512 RESID 6 (T): HA 4.421 4.421 4.572 -0.151 RESID 6 (T): C 175.524 175.524 176.073 -0.549 RESID 6 (T): CA 61.127 61.127 62.099 -0.972 RESID 6 (T): CB 69.926 69.926 70.102 -0.176 RESID 6 (T): H 8.483 8.483 8.331 0.152 RESID 7 (F): N 125.552 125.552 123.396 2.156 RESID 7 (F): HA 4.005 4.005 4.057 -0.052 RESID 7 (F): C 177.397 177.397 176.684 0.713 RESID 7 (F): CA 63.393 63.393 61.487 1.906 RESID 7 (F): CB 39.567 39.567 37.959 1.608 RESID 7 (F): H 10.245 10.245 9.197 1.048 RESID 8 (K): N 114.053 114.053 116.523 -2.470 RESID 8 (K): HA 3.835 3.835 3.604 0.231 RESID 8 (K): C 175.520 175.520 178.008 -2.488 RESID 8 (K): CA 59.993 59.993 57.688 2.305 RESID 8 (K): CB 33.689 33.689 30.865 2.824 RESID 8 (K): H 8.775 8.775 6.606 2.168 RESID 9 (Q): N 113.516 113.516 118.554 -5.038 RESID 9 (Q): HA 4.149 4.149 4.065 0.084 RESID 9 (Q): C 177.615 177.615 177.628 -0.013 RESID 9 (Q): CA 56.819 56.819 58.146 -1.327 RESID 9 (Q): CB 30.019 30.019 29.061 0.958 RESID 9 (Q): H 7.355 7.355 7.526 -0.171 RESID 10 (R): N 118.294 118.294 116.523 1.771 RESID 10 (R): HA 4.302 4.302 4.208 0.094 RESID 10 (R): C 179.380 179.380 177.228 2.152 RESID 10 (R): CA 57.268 57.268 57.166 0.102 RESID 10 (R): CB 31.642 31.642 30.655 0.987 RESID 10 (R): H 7.936 7.936 7.716 0.220 RESID 11 (R): N 121.137 121.137 119.497 1.640 RESID 11 (R): HA 4.680 4.680 4.777 -0.097 RESID 11 (R): CA 53.453 53.453 53.890 -0.437 RESID 11 (R): CB 32.938 32.938 31.631 1.307 RESID 11 (R): H 7.390 7.390 7.511 -0.121 RESID 12 (T): N 116.819 116.819 118.927 -2.108 RESID 12 (T): HA 4.359 4.359 4.223 0.136 RESID 12 (T): C 174.989 174.989 176.159 -1.170 RESID 12 (T): CA 61.748 61.748 62.800 -1.052 RESID 12 (T): CB 71.068 71.068 69.947 1.121 RESID 12 (T): H 8.953 8.953 8.700 0.254 RESID 13 (F): N 123.200 123.200 123.043 0.157 RESID 13 (F): HA 4.028 4.028 4.213 -0.185 RESID 13 (F): C 176.029 176.029 177.146 -1.117 RESID 13 (F): CA 62.864 62.864 62.260 0.604 RESID 13 (F): CB 39.560 39.560 39.350 0.210 RESID 13 (F): H 9.284 9.284 8.939 0.345 RESID 14 (E): N 115.414 115.414 118.455 -3.041 RESID 14 (E): HA 3.794 3.794 4.010 -0.216 RESID 14 (E): C 180.081 180.081 179.040 1.041 RESID 14 (E): CA 60.619 60.619 60.360 0.259 RESID 14 (E): CB 28.852 28.852 29.066 -0.214 RESID 14 (E): H 8.973 8.973 8.771 0.202 RESID 15 (Q): N 119.276 119.276 118.783 0.493 RESID 15 (Q): HA 4.000 4.000 4.091 -0.091 RESID 15 (Q): C 177.978 177.978 178.780 -0.802 RESID 15 (Q): CA 58.835 58.835 59.022 -0.187 RESID 15 (Q): CB 29.370 29.370 28.474 0.896 RESID 15 (Q): H 7.756 7.756 8.580 -0.824 RESID 16 (R): N 121.336 121.336 119.759 1.577 RESID 16 (R): HA 4.270 4.270 4.211 0.059 RESID 16 (R): C 177.416 177.416 178.829 -1.413 RESID 16 (R): CA 61.375 61.375 59.702 1.673 RESID 16 (R): CB 30.605 30.605 30.454 0.151 RESID 16 (R): H 8.645 8.645 8.044 0.601 RESID 17 (V): N 117.630 117.630 120.836 -3.206 RESID 17 (V): HA 3.857 3.857 3.589 0.268 RESID 17 (V): C 179.748 179.748 177.810 1.938 RESID 17 (V): CA 65.726 65.726 66.609 -0.883 RESID 17 (V): CB 32.194 32.194 31.863 0.331 RESID 17 (V): H 8.373 8.373 8.368 0.005 RESID 18 (E): N 120.864 120.864 119.906 0.958 RESID 18 (E): HA 4.302 4.302 3.936 0.366 RESID 18 (E): C 177.728 177.728 178.566 -0.838 RESID 18 (E): CA 58.486 58.486 59.885 -1.399 RESID 18 (E): CB 29.382 29.382 29.462 -0.080 RESID 18 (E): H 7.368 7.368 8.027 -0.659 RESID 19 (D): N 121.425 121.425 120.083 1.342 RESID 19 (D): HA 4.434 4.434 4.458 -0.024 RESID 19 (D): C 179.978 179.978 178.495 1.483 RESID 19 (D): CA 57.422 57.422 57.076 0.346 RESID 19 (D): CB 41.287 41.287 40.647 0.640 RESID 19 (D): H 8.671 8.671 8.113 0.558 RESID 20 (V): N 119.730 119.730 120.382 -0.652 RESID 20 (V): HA 3.205 3.205 3.262 -0.057 RESID 20 (V): C 176.284 176.284 177.639 -1.355 RESID 20 (V): CA 66.315 66.315 66.955 -0.640 RESID 20 (V): CB 31.107 31.107 31.365 -0.258 RESID 20 (V): H 7.999 7.999 8.060 -0.061 RESID 21 (R): N 121.455 121.455 120.096 1.359 RESID 21 (R): HA 3.814 3.814 3.955 -0.141 RESID 21 (R): C 180.120 180.120 178.738 1.382 RESID 21 (R): CA 59.830 59.830 58.734 1.096 RESID 21 (R): CB 29.946 29.946 29.195 0.751 RESID 21 (R): H 8.098 8.098 8.107 -0.009 RESID 22 (L): N 117.826 117.826 121.278 -3.452 RESID 22 (L): HA 4.049 4.049 4.082 -0.033 RESID 22 (L): C 180.115 180.115 178.312 1.803 RESID 22 (L): CA 57.790 57.790 57.990 -0.200 RESID 22 (L): CB 42.142 42.142 41.936 0.206 RESID 22 (L): H 8.207 8.207 8.008 0.199 RESID 23 (I): N 121.450 121.450 119.651 1.799 RESID 23 (I): HA 4.013 4.013 3.675 0.338 RESID 23 (I): C 178.149 178.149 177.642 0.507 RESID 23 (I): CA 62.171 62.171 64.303 -2.132 RESID 23 (I): CB 38.106 38.106 37.923 0.183 RESID 23 (I): H 8.105 8.105 8.358 -0.253 RESID 24 (R): N 121.139 121.139 118.705 2.434 RESID 24 (R): HA 3.987 3.987 4.174 -0.187 RESID 24 (R): C 178.702 178.702 178.738 -0.036 RESID 24 (R): CA 57.718 57.718 58.813 -1.095 RESID 24 (R): CB 28.769 28.769 29.625 -0.856 RESID 24 (R): H 8.601 8.601 8.409 0.192 RESID 25 (E): N 118.054 118.054 120.497 -2.443 RESID 25 (E): HA 4.026 4.026 4.113 -0.087 RESID 25 (E): C 178.492 178.492 178.757 -0.265 RESID 25 (E): CA 58.780 58.780 58.833 -0.053 RESID 25 (E): CB 30.001 30.001 29.645 0.356 RESID 25 (E): H 7.423 7.423 7.766 -0.343 RESID 26 (Q): N 116.350 116.350 116.727 -0.377 RESID 26 (Q): HA 3.936 3.936 4.076 -0.140 RESID 26 (Q): C 176.305 176.305 176.987 -0.682 RESID 26 (Q): CA 57.503 57.503 57.451 0.052 RESID 26 (Q): CB 30.207 30.207 29.756 0.451 RESID 26 (Q): H 7.524 7.524 7.895 -0.371 RESID 27 (H): N 116.017 116.017 118.434 -2.417 RESID 27 (H): HA 4.930 4.930 5.112 -0.182 RESID 27 (H): CA 53.054 53.054 52.967 0.087 RESID 27 (H): CB 30.747 30.747 30.999 -0.252 RESID 27 (H): H 8.284 8.284 8.226 0.058 RESID 28 (P): HA 4.581 4.581 4.577 0.004 RESID 28 (P): CA 64.919 64.919 64.202 0.717 RESID 28 (P): CB 32.455 32.455 32.103 0.352 RESID 29 (T): N 107.011 107.011 105.137 1.874 RESID 29 (T): HA 4.599 4.599 4.424 0.175 RESID 29 (T): C 172.884 172.884 173.731 -0.847 RESID 29 (T): CA 60.810 60.810 61.324 -0.514 RESID 29 (T): CB 68.531 68.531 69.076 -0.545 RESID 29 (T): H 7.890 7.890 8.108 -0.218 RESID 30 (K): N 117.679 117.679 121.255 -3.576 RESID 30 (K): HA 4.858 4.858 4.941 -0.083 RESID 30 (K): C 174.310 174.310 175.050 -0.740 RESID 30 (K): CA 53.751 53.751 54.125 -0.374 RESID 30 (K): CB 35.804 35.804 36.101 -0.297 RESID 30 (K): H 7.441 7.441 7.670 -0.229 RESID 31 (I): N 122.849 122.849 123.798 -0.949 RESID 31 (I): HA 4.105 4.105 4.351 -0.246 RESID 31 (I): CA 54.801 54.801 58.066 -3.265 RESID 31 (I): CB 38.265 38.265 39.417 -1.153 RESID 31 (I): H 9.304 9.304 9.017 0.287 RESID 32 (P): HA 5.159 5.159 4.998 0.161 RESID 32 (P): C 174.164 174.164 175.924 -1.760 RESID 32 (P): CA 61.503 61.503 62.188 -0.685 RESID 32 (P): CB 31.145 31.145 30.948 0.197 RESID 33 (V): N 125.606 125.606 126.093 -0.487 RESID 33 (V): HA 5.213 5.213 4.807 0.406 RESID 33 (V): C 173.654 173.654 174.047 -0.393 RESID 33 (V): CA 60.044 60.044 59.659 0.385 RESID 33 (V): CB 35.604 35.604 35.950 -0.346 RESID 33 (V): H 9.424 9.424 8.498 0.926 RESID 34 (I): N 128.241 128.241 127.101 1.140 RESID 34 (I): HA 4.833 4.833 4.785 0.048 RESID 34 (I): C 175.605 175.605 174.943 0.662 RESID 34 (I): CA 56.765 56.765 58.243 -1.478 RESID 34 (I): CB 36.799 36.799 38.262 -1.463 RESID 34 (I): H 8.721 8.721 8.894 -0.173 RESID 35 (I): N 125.650 125.650 127.532 -1.882 RESID 35 (I): HA 4.836 4.836 4.739 0.097 RESID 35 (I): C 174.887 174.887 174.554 0.333 RESID 35 (I): CA 60.945 60.945 60.191 0.754 RESID 35 (I): CB 39.210 39.210 38.955 0.256 RESID 35 (I): H 9.034 9.034 8.837 0.197 RESID 36 (E): N 122.657 122.657 127.274 -4.617 RESID 36 (E): HA 4.861 4.861 4.834 0.027 RESID 36 (E): C 173.848 173.848 174.734 -0.886 RESID 36 (E): CA 53.932 53.932 54.009 -0.077 RESID 36 (E): CB 35.282 35.282 34.369 0.913 RESID 36 (E): H 8.303 8.303 8.513 -0.210 RESID 37 (R): N 123.228 123.228 126.187 -2.959 RESID 37 (R): HA 2.726 2.726 3.260 -0.534 RESID 37 (R): C 176.359 176.359 175.870 0.489 RESID 37 (R): CA 56.359 56.359 56.175 0.184 RESID 37 (R): CB 31.341 31.341 30.703 0.637 RESID 37 (R): H 8.856 8.856 8.690 0.166 RESID 38 (Y): N 128.981 128.981 128.343 0.638 RESID 38 (Y): HA 4.352 4.352 4.371 -0.019 RESID 38 (Y): C 177.316 177.316 176.889 0.427 RESID 38 (Y): CA 57.712 57.712 57.714 -0.002 RESID 38 (Y): CB 39.472 39.472 40.167 -0.695 RESID 38 (Y): H 8.628 8.628 8.210 0.418 RESID 39 (K): N 130.635 130.635 127.452 3.183 RESID 39 (K): HA 3.822 3.822 3.805 0.017 RESID 39 (K): CA 58.887 58.887 57.843 1.044 RESID 39 (K): CB 31.771 31.771 31.764 0.007 RESID 39 (K): H 8.594 8.594 8.283 0.311 RESID 40 (G): C 173.447 173.447 173.551 -0.104 RESID 40 (G): CA 44.663 44.663 43.843 0.820 RESID 40 (G): H 5.188 5.188 6.051 -0.863 RESID 41 (E): N 122.836 122.836 120.672 2.164 RESID 41 (E): HA 4.257 4.257 4.563 -0.306 RESID 41 (E): C 176.524 176.524 175.731 0.793 RESID 41 (E): CA 56.525 56.525 55.085 1.440 RESID 41 (E): CB 30.985 30.985 30.005 0.980 RESID 41 (E): H 7.380 7.380 7.597 -0.217 RESID 42 (K): N 124.040 124.040 126.567 -2.527 RESID 42 (K): HA 4.675 4.675 4.405 0.270 RESID 42 (K): C 177.538 177.538 177.591 -0.053 RESID 42 (K): CA 55.840 55.840 57.035 -1.195 RESID 42 (K): CB 34.979 34.979 33.258 1.721 RESID 42 (K): H 9.034 9.034 8.919 0.115 RESID 43 (Q): N 119.259 119.259 118.846 0.413 RESID 43 (Q): HA 4.542 4.542 4.405 0.137 RESID 43 (Q): C 177.336 177.336 176.440 0.896 RESID 43 (Q): CA 57.673 57.673 56.736 0.937 RESID 43 (Q): CB 30.782 30.782 30.315 0.467 RESID 43 (Q): H 8.435 8.435 8.823 -0.388 RESID 44 (L): N 120.760 120.760 123.454 -2.694 RESID 44 (L): HA 4.695 4.695 4.656 0.039 RESID 44 (L): CA 53.245 53.245 53.079 0.166 RESID 44 (L): CB 43.596 43.596 42.093 1.503 RESID 44 (L): H 9.126 9.126 8.304 0.822 RESID 45 (P): HA 4.717 4.717 4.562 0.155 RESID 45 (P): C 175.797 175.797 176.738 -0.941 RESID 45 (P): CA 62.111 62.111 62.191 -0.080 RESID 45 (P): CB 32.592 32.592 32.276 0.316 RESID 46 (V): N 119.052 119.052 120.469 -1.417 RESID 46 (V): HA 3.867 3.867 4.087 -0.220 RESID 46 (V): C 175.640 175.640 176.449 -0.809 RESID 46 (V): CA 62.944 62.944 62.849 0.095 RESID 46 (V): CB 32.799 32.799 32.381 0.418 RESID 46 (V): H 8.543 8.543 8.365 0.178 RESID 47 (L): N 130.203 130.203 127.312 2.891 RESID 47 (L): HA 4.309 4.309 4.378 -0.069 RESID 47 (L): C 176.198 176.198 177.177 -0.979 RESID 47 (L): CA 55.006 55.006 55.148 -0.142 RESID 47 (L): CB 43.832 43.832 43.100 0.732 RESID 47 (L): H 7.799 7.799 8.549 -0.750 RESID 48 (D): N 122.403 122.403 121.506 0.897 RESID 48 (D): HA 4.263 4.263 4.505 -0.242 RESID 48 (D): C 175.294 175.294 175.727 -0.433 RESID 48 (D): CA 55.832 55.832 55.717 0.116 RESID 48 (D): CB 40.184 40.184 41.229 -1.045 RESID 48 (D): H 8.780 8.780 8.780 -0.000 RESID 49 (K): N 119.569 119.569 114.925 4.644 RESID 49 (K): HA 4.585 4.585 4.497 0.088 RESID 49 (K): C 174.678 174.678 174.325 0.353 RESID 49 (K): CA 53.652 53.652 55.429 -1.778 RESID 49 (K): CB 35.945 35.945 33.890 2.055 RESID 49 (K): H 7.280 7.280 7.685 -0.405 RESID 50 (T): N 110.862 110.862 112.823 -1.961 RESID 50 (T): HA 4.811 4.811 4.911 -0.100 RESID 50 (T): C 172.425 172.425 174.005 -1.580 RESID 50 (T): CA 62.645 62.645 62.169 0.476 RESID 50 (T): CB 71.648 71.648 70.343 1.305 RESID 50 (T): H 8.042 8.042 8.226 -0.183 RESID 51 (K): N 120.008 120.008 122.306 -2.298 RESID 51 (K): HA 4.625 4.625 4.521 0.104 RESID 51 (K): C 175.082 175.082 175.665 -0.583 RESID 51 (K): CA 54.704 54.704 56.338 -1.634 RESID 51 (K): CB 32.376 32.376 33.396 -1.020 RESID 51 (K): H 7.119 7.119 7.546 -0.427 RESID 52 (F): N 122.640 122.640 122.509 0.131 RESID 52 (F): HA 5.337 5.337 4.760 0.577 RESID 52 (F): C 174.213 174.213 173.874 0.339 RESID 52 (F): CA 56.611 56.611 56.646 -0.035 RESID 52 (F): CB 43.140 43.140 43.379 -0.239 RESID 52 (F): H 9.709 9.709 9.048 0.661 RESID 53 (L): N 122.157 122.157 122.298 -0.141 RESID 53 (L): HA 4.947 4.947 4.965 -0.018 RESID 53 (L): C 175.769 175.769 175.660 0.109 RESID 53 (L): CA 52.957 52.957 54.046 -1.089 RESID 53 (L): CB 44.415 44.415 43.898 0.517 RESID 53 (L): H 8.959 8.959 8.485 0.474 RESID 54 (V): N 124.919 124.919 124.307 0.612 RESID 54 (V): HA 4.559 4.559 4.569 -0.010 RESID 54 (V): CA 59.130 59.130 58.779 0.351 RESID 54 (V): CB 34.968 34.968 33.211 1.757 RESID 54 (V): H 8.922 8.922 8.545 0.377 RESID 55 (P): HA 4.441 4.441 4.859 -0.418 RESID 55 (P): C 176.594 176.594 177.822 -1.228 RESID 55 (P): CA 64.315 64.315 61.914 2.401 RESID 55 (P): CB 32.665 32.665 32.071 0.594 RESID 56 (D): N 120.522 120.522 121.683 -1.161 RESID 56 (D): HA 3.862 3.862 4.182 -0.320 RESID 56 (D): C 175.809 175.809 177.063 -1.254 RESID 56 (D): CA 56.749 56.749 57.054 -0.305 RESID 56 (D): CB 40.510 40.510 40.550 -0.040 RESID 56 (D): H 8.347 8.347 8.332 0.015 RESID 57 (H): N 113.482 113.482 114.514 -1.032 RESID 57 (H): HA 4.720 4.720 4.459 0.261 RESID 57 (H): C 176.507 176.507 175.313 1.194 RESID 57 (H): CA 55.589 55.589 56.095 -0.506 RESID 57 (H): CB 30.643 30.643 29.424 1.219 RESID 57 (H): H 7.557 7.557 7.917 -0.360 RESID 58 (V): N 123.279 123.279 122.583 0.696 RESID 58 (V): HA 3.836 3.836 4.129 -0.293 RESID 58 (V): C 175.019 175.019 175.424 -0.405 RESID 58 (V): CA 62.823 62.823 62.893 -0.070 RESID 58 (V): CB 32.310 32.310 32.446 -0.136 RESID 58 (V): H 7.345 7.345 7.288 0.057 RESID 59 (N): N 123.781 123.781 125.031 -1.250 RESID 59 (N): HA 5.126 5.126 5.207 -0.081 RESID 59 (N): C 176.558 176.558 176.662 -0.104 RESID 59 (N): CA 51.485 51.485 52.017 -0.532 RESID 59 (N): CB 40.107 40.107 40.212 -0.105 RESID 59 (N): H 8.735 8.735 9.218 -0.483 RESID 60 (M): N 117.453 117.453 118.611 -1.158 RESID 60 (M): HA 4.395 4.395 4.058 0.337 RESID 60 (M): C 178.144 178.144 178.274 -0.130 RESID 60 (M): CA 57.097 57.097 58.059 -0.962 RESID 60 (M): CB 30.140 30.140 30.779 -0.638 RESID 60 (M): H 8.227 8.227 8.894 -0.667 RESID 61 (S): N 114.216 114.216 115.111 -0.895 RESID 61 (S): HA 4.111 4.111 4.068 0.043 RESID 61 (S): C 177.335 177.335 176.625 0.710 RESID 61 (S): CA 61.590 61.590 62.747 -1.157 RESID 61 (S): CB 62.402 62.402 62.783 -0.381 RESID 61 (S): H 8.464 8.464 8.362 0.102 RESID 62 (E): N 123.004 123.004 121.386 1.618 RESID 62 (E): HA 4.047 4.047 4.132 -0.085 RESID 62 (E): C 178.686 178.686 178.702 -0.016 RESID 62 (E): CA 58.625 58.625 58.801 -0.176 RESID 62 (E): CB 29.654 29.654 29.146 0.508 RESID 62 (E): H 7.994 7.994 7.698 0.296 RESID 63 (L): N 120.818 120.818 122.653 -1.835 RESID 63 (L): HA 3.965 3.965 3.986 -0.021 RESID 63 (L): C 178.046 178.046 178.807 -0.761 RESID 63 (L): CA 57.920 57.920 57.972 -0.052 RESID 63 (L): CB 41.624 41.624 41.379 0.245 RESID 63 (L): H 8.130 8.130 8.254 -0.124 RESID 64 (I): N 118.528 118.528 119.501 -0.973 RESID 64 (I): HA 3.369 3.369 3.560 -0.191 RESID 64 (I): C 177.127 177.127 177.681 -0.554 RESID 64 (I): CA 66.678 66.678 65.796 0.882 RESID 64 (I): CB 38.444 38.444 37.642 0.801 RESID 64 (I): H 8.488 8.488 8.602 -0.114 RESID 65 (K): N 118.336 118.336 120.937 -2.601 RESID 65 (K): HA 3.701 3.701 3.979 -0.278 RESID 65 (K): C 179.291 179.291 179.096 0.195 RESID 65 (K): CA 60.440 60.440 59.982 0.458 RESID 65 (K): CB 32.371 32.371 32.324 0.047 RESID 65 (K): H 7.347 7.347 7.596 -0.249 RESID 66 (I): N 120.171 120.171 119.952 0.219 RESID 66 (I): HA 3.578 3.578 3.669 -0.091 RESID 66 (I): C 178.873 178.873 178.287 0.586 RESID 66 (I): CA 65.160 65.160 65.061 0.099 RESID 66 (I): CB 38.633 38.633 37.864 0.769 RESID 66 (I): H 7.901 7.901 8.342 -0.441 RESID 67 (I): N 121.185 121.185 120.905 0.280 RESID 67 (I): HA 3.446 3.446 3.608 -0.162 RESID 67 (I): C 177.150 177.150 177.509 -0.359 RESID 67 (I): CA 62.806 62.806 64.587 -1.781 RESID 67 (I): CB 34.995 34.995 37.501 -2.506 RESID 67 (I): H 8.290 8.290 7.966 0.324 RESID 68 (R): N 119.173 119.173 119.009 0.164 RESID 68 (R): HA 2.931 2.931 3.762 -0.831 RESID 68 (R): C 178.496 178.496 178.686 -0.190 RESID 68 (R): CA 60.636 60.636 59.617 1.019 RESID 68 (R): CB 30.440 30.440 29.728 0.712 RESID 68 (R): H 8.438 8.438 8.314 0.124 RESID 69 (R): N 116.511 116.511 121.074 -4.563 RESID 69 (R): HA 4.134 4.134 4.086 0.048 RESID 69 (R): C 180.262 180.262 178.385 1.877 RESID 69 (R): CA 58.707 58.707 58.865 -0.158 RESID 69 (R): CB 29.953 29.953 30.067 -0.115 RESID 69 (R): H 7.497 7.497 8.364 -0.867 RESID 70 (R): N 123.297 123.297 117.832 5.465 RESID 70 (R): HA 4.016 4.016 4.205 -0.189 RESID 70 (R): C 178.700 178.700 178.332 0.368 RESID 70 (R): CA 59.460 59.460 58.390 1.070 RESID 70 (R): CB 30.312 30.312 30.259 0.053 RESID 70 (R): H 8.075 8.075 7.842 0.233 RESID 71 (L): N 116.829 116.829 118.879 -2.050 RESID 71 (L): HA 4.065 4.065 4.242 -0.177 RESID 71 (L): C 174.956 174.956 176.690 -1.734 RESID 71 (L): CA 55.126 55.126 55.969 -0.843 RESID 71 (L): CB 43.246 43.246 41.992 1.254 RESID 71 (L): H 7.719 7.719 8.051 -0.332 RESID 72 (Q): N 114.991 114.991 114.879 0.112 RESID 72 (Q): HA 3.836 3.836 3.908 -0.072 RESID 72 (Q): C 175.683 175.683 175.288 0.395 RESID 72 (Q): CA 56.325 56.325 56.155 0.170 RESID 72 (Q): CB 26.004 26.004 26.398 -0.394 RESID 72 (Q): H 7.744 7.744 7.947 -0.203 RESID 73 (L): N 115.045 115.045 118.106 -3.061 RESID 73 (L): HA 4.236 4.236 4.218 0.018 RESID 73 (L): C 178.762 178.762 177.693 1.069 RESID 73 (L): CA 54.386 54.386 53.849 0.537 RESID 73 (L): CB 42.091 42.091 41.890 0.201 RESID 73 (L): H 7.500 7.500 7.887 -0.387 RESID 74 (N): N 121.700 121.700 118.599 3.101 RESID 74 (N): HA 4.690 4.690 4.584 0.106 RESID 74 (N): C 176.617 176.617 175.932 0.685 RESID 74 (N): CA 52.685 52.685 53.530 -0.845 RESID 74 (N): CB 39.598 39.598 39.791 -0.193 RESID 74 (N): H 9.045 9.045 8.372 0.673 RESID 75 (A): N 123.952 123.952 124.400 -0.448 RESID 75 (A): HA 3.964 3.964 4.263 -0.299 RESID 75 (A): C 178.131 178.131 177.776 0.355 RESID 75 (A): CA 54.868 54.868 53.763 1.105 RESID 75 (A): CB 18.718 18.718 18.956 -0.238 RESID 75 (A): H 8.784 8.784 8.452 0.332 RESID 76 (N): N 112.295 112.295 116.204 -3.909 RESID 76 (N): HA 4.580 4.580 4.611 -0.031 RESID 76 (N): C 175.448 175.448 175.269 0.179 RESID 76 (N): CA 53.214 53.214 53.523 -0.309 RESID 76 (N): CB 38.320 38.320 38.604 -0.284 RESID 76 (N): H 8.391 8.391 8.731 -0.340 RESID 77 (Q): N 120.577 120.577 118.667 1.910 RESID 77 (Q): HA 4.273 4.273 4.565 -0.292 RESID 77 (Q): C 175.045 175.045 173.895 1.150 RESID 77 (Q): CA 55.805 55.805 54.986 0.820 RESID 77 (Q): CB 30.157 30.157 30.942 -0.785 RESID 77 (Q): H 7.552 7.552 7.317 0.235 RESID 78 (A): N 130.670 130.670 125.061 5.609 RESID 78 (A): HA 4.171 4.171 4.662 -0.491 RESID 78 (A): C 176.512 176.512 175.255 1.257 RESID 78 (A): CA 52.842 52.842 51.309 1.533 RESID 78 (A): CB 20.060 20.060 21.714 -1.654 RESID 78 (A): H 8.799 8.799 8.883 -0.084 RESID 79 (F): N 119.325 119.325 116.702 2.623 RESID 79 (F): HA 4.434 4.434 5.283 -0.849 RESID 79 (F): C 171.726 171.726 172.883 -1.157 RESID 79 (F): CA 59.145 59.145 55.164 3.981 RESID 79 (F): CB 42.171 42.171 41.656 0.515 RESID 79 (F): H 7.664 7.664 8.324 -0.660 RESID 80 (F): N 126.314 126.314 117.488 8.826 RESID 80 (F): HA 4.392 4.392 4.340 0.052 RESID 80 (F): C 177.169 177.169 173.127 4.042 RESID 80 (F): CA 56.653 56.653 56.461 0.192 RESID 80 (F): CB 41.933 41.933 43.315 -1.382 RESID 80 (F): H 8.508 8.508 8.961 -0.453 RESID 81 (L): N 121.426 121.426 122.987 -1.561 RESID 81 (L): HA 4.851 4.851 5.076 -0.225 RESID 81 (L): C 174.488 174.488 175.072 -0.584 RESID 81 (L): CA 53.197 53.197 54.342 -1.145 RESID 81 (L): CB 45.100 45.100 43.841 1.259 RESID 81 (L): H 8.229 8.229 8.372 -0.143 RESID 82 (L): N 125.155 125.155 127.240 -2.085 RESID 82 (L): HA 4.833 4.833 4.540 0.293 RESID 82 (L): C 177.166 177.166 175.761 1.405 RESID 82 (L): CA 54.197 54.197 53.753 0.444 RESID 82 (L): CB 43.442 43.442 43.825 -0.383 RESID 82 (L): H 9.400 9.400 9.068 0.332 RESID 83 (V): N 123.886 123.886 119.942 3.944 RESID 83 (V): HA 4.379 4.379 4.573 -0.194 RESID 83 (V): C 175.810 175.810 176.447 -0.637 RESID 83 (V): CA 61.677 61.677 61.417 0.260 RESID 83 (V): CB 33.758 33.758 32.897 0.861 RESID 83 (V): H 8.721 8.721 8.285 0.436 RESID 84 (N): N 126.474 126.474 125.065 1.409 RESID 84 (N): HA 4.396 4.396 4.468 -0.072 RESID 84 (N): C 175.164 175.164 175.566 -0.402 RESID 84 (N): CA 54.738 54.738 54.963 -0.225 RESID 84 (N): CB 37.950 37.950 38.066 -0.116 RESID 84 (N): H 9.707 9.707 9.334 0.373 RESID 85 (G): N 101.296 101.296 104.382 -3.086 RESID 85 (G): C 173.680 173.680 173.078 0.602 RESID 85 (G): CA 45.603 45.603 45.349 0.254 RESID 85 (G): H 8.644 8.644 8.634 0.010 RESID 86 (H): N 117.238 117.238 114.034 3.204 RESID 86 (H): HA 5.017 5.017 4.901 0.116 RESID 86 (H): C 173.841 173.841 174.034 -0.193 RESID 86 (H): CA 53.796 53.796 53.251 0.545 RESID 86 (H): CB 31.280 31.280 32.302 -1.022 RESID 86 (H): H 7.918 7.918 8.040 -0.122 RESID 87 (S): N 118.179 118.179 120.223 -2.044 RESID 87 (S): HA 4.699 4.699 4.505 0.194 RESID 87 (S): C 175.904 175.904 174.426 1.478 RESID 87 (S): CA 58.271 58.271 57.820 0.451 RESID 87 (S): CB 63.735 63.735 61.822 1.913 RESID 87 (S): H 8.977 8.977 8.847 0.130 RESID 88 (M): N 125.472 125.472 123.370 2.102 RESID 88 (M): HA 4.830 4.830 4.706 0.124 RESID 88 (M): C 176.419 176.419 175.529 0.890 RESID 88 (M): CA 54.899 54.899 56.373 -1.474 RESID 88 (M): CB 33.336 33.336 33.552 -0.216 RESID 88 (M): H 9.184 9.184 7.675 1.509 RESID 89 (V): N 120.747 120.747 120.719 0.028 RESID 89 (V): HA 4.232 4.232 4.335 -0.102 RESID 89 (V): C 175.958 175.958 175.936 0.022 RESID 89 (V): CA 63.154 63.154 60.620 2.534 RESID 89 (V): CB 31.878 31.878 33.486 -1.607 RESID 89 (V): H 8.233 8.233 7.366 0.867 RESID 90 (S): N 117.362 117.362 119.067 -1.705 RESID 90 (S): HA 4.590 4.590 4.495 0.095 RESID 90 (S): C 175.741 175.741 175.895 -0.154 RESID 90 (S): CA 57.717 57.717 58.019 -0.302 RESID 90 (S): CB 63.223 63.223 64.075 -0.852 RESID 90 (S): H 8.482 8.482 8.518 -0.036 RESID 91 (V): N 120.466 120.466 119.675 0.791 RESID 91 (V): HA 4.047 4.047 3.954 0.093 RESID 91 (V): C 176.329 176.329 175.930 0.399 RESID 91 (V): CA 63.492 63.492 64.484 -0.992 RESID 91 (V): CB 32.568 32.568 31.827 0.741 RESID 91 (V): H 8.188 8.188 8.726 -0.538 RESID 92 (S): N 116.398 116.398 112.857 3.541 RESID 92 (S): HA 4.636 4.636 4.529 0.107 RESID 92 (S): C 174.159 174.159 174.710 -0.551 RESID 92 (S): CA 57.805 57.805 58.784 -0.979 RESID 92 (S): CB 63.046 63.046 63.290 -0.244 RESID 92 (S): H 8.370 8.370 7.928 0.442 RESID 93 (T): N 119.211 119.211 121.391 -2.180 RESID 93 (T): HA 4.484 4.484 4.354 0.130 RESID 93 (T): CA 60.884 60.884 62.528 -1.644 RESID 93 (T): CB 70.609 70.609 68.650 1.959 RESID 93 (T): H 7.416 7.416 7.322 0.094 RESID 94 (P): HA 4.440 4.440 4.511 -0.071 RESID 94 (P): C 178.775 178.775 177.380 1.395 RESID 94 (P): CA 62.943 62.943 62.598 0.345 RESID 94 (P): CB 32.649 32.649 32.459 0.189 RESID 95 (I): N 124.174 124.174 123.607 0.567 RESID 95 (I): HA 3.949 3.949 3.810 0.139 RESID 95 (I): C 176.498 176.498 176.989 -0.491 RESID 95 (I): CA 63.904 63.904 62.230 1.674 RESID 95 (I): CB 38.182 38.182 38.116 0.066 RESID 95 (I): H 9.305 9.305 8.586 0.719 RESID 96 (S): N 116.920 116.920 117.072 -0.152 RESID 96 (S): HA 4.029 4.029 4.129 -0.100 RESID 96 (S): C 176.574 176.574 176.331 0.243 RESID 96 (S): CA 61.356 61.356 62.154 -0.798 RESID 96 (S): CB 61.723 61.723 62.515 -0.792 RESID 96 (S): H 8.335 8.335 7.878 0.457 RESID 97 (E): N 123.255 123.255 122.196 1.059 RESID 97 (E): HA 4.278 4.278 4.203 0.075 RESID 97 (E): C 179.716 179.716 179.045 0.671 RESID 97 (E): CA 58.792 58.792 58.723 0.069 RESID 97 (E): CB 29.562 29.562 29.303 0.259 RESID 97 (E): H 7.376 7.376 7.799 -0.423 RESID 98 (V): N 121.137 121.137 120.654 0.483 RESID 98 (V): HA 3.802 3.802 3.667 0.135 RESID 98 (V): C 177.637 177.637 178.012 -0.375 RESID 98 (V): CA 65.824 65.824 66.387 -0.563 RESID 98 (V): CB 32.154 32.154 30.881 1.273 RESID 98 (V): H 7.387 7.387 7.938 -0.551 RESID 99 (Y): N 118.927 118.927 121.671 -2.744 RESID 99 (Y): HA 3.990 3.990 4.046 -0.056 RESID 99 (Y): C 176.081 176.081 177.108 -1.027 RESID 99 (Y): CA 62.223 62.223 61.461 0.762 RESID 99 (Y): CB 38.982 38.982 38.335 0.647 RESID 99 (Y): H 9.048 9.048 8.407 0.641 RESID 100 (E): N 113.894 113.894 116.743 -2.849 RESID 100 (E): HA 3.846 3.846 3.314 0.532 RESID 100 (E): C 177.989 177.989 178.102 -0.113 RESID 100 (E): CA 59.087 59.087 58.292 0.795 RESID 100 (E): CB 29.382 29.382 28.787 0.595 RESID 100 (E): H 7.422 7.422 7.895 -0.473 RESID 101 (S): N 108.991 108.991 113.580 -4.589 RESID 101 (S): HA 4.524 4.524 4.380 0.144 RESID 101 (S): C 176.628 176.628 175.540 1.088 RESID 101 (S): CA 60.349 60.349 60.172 0.177 RESID 101 (S): CB 64.741 64.741 64.054 0.687 RESID 101 (S): H 7.424 7.424 7.763 -0.339 RESID 102 (E): N 116.533 116.533 119.074 -2.541 RESID 102 (E): HA 4.744 4.744 4.535 0.209 RESID 102 (E): C 176.774 176.774 175.941 0.833 RESID 102 (E): CA 55.581 55.581 54.877 0.704 RESID 102 (E): CB 30.697 30.697 30.407 0.290 RESID 102 (E): H 8.487 8.487 8.022 0.465 RESID 103 (K): N 118.370 118.370 119.080 -0.710 RESID 103 (K): HA 4.178 4.178 4.108 0.070 RESID 103 (K): C 175.018 175.018 176.708 -1.690 RESID 103 (K): CA 57.329 57.329 56.949 0.380 RESID 103 (K): CB 32.186 32.186 32.186 0.000 RESID 103 (K): H 7.831 7.831 7.582 0.249 RESID 104 (D): N 123.500 123.500 123.213 0.287 RESID 104 (D): HA 4.755 4.755 4.739 0.016 RESID 104 (D): C 177.383 177.383 177.329 0.054 RESID 104 (D): CA 53.846 53.846 54.287 -0.441 RESID 104 (D): CB 43.411 43.411 43.070 0.341 RESID 104 (D): H 9.041 9.041 8.333 0.708 RESID 105 (E): N 125.448 125.448 118.430 7.018 RESID 105 (E): HA 4.180 4.180 4.229 -0.049 RESID 105 (E): C 177.519 177.519 177.198 0.321 RESID 105 (E): CA 59.529 59.529 58.690 0.839 RESID 105 (E): CB 30.044 30.044 29.760 0.284 RESID 105 (E): H 8.906 8.906 8.958 -0.052 RESID 106 (D): N 118.824 118.824 115.852 2.972 RESID 106 (D): HA 4.179 4.179 4.647 -0.468 RESID 106 (D): C 176.223 176.223 176.977 -0.754 RESID 106 (D): CA 54.756 54.756 53.760 0.997 RESID 106 (D): CB 39.999 39.999 41.461 -1.462 RESID 106 (D): H 10.036 10.036 7.980 2.056 RESID 107 (G): N 105.866 105.866 107.535 -1.669 RESID 107 (G): C 175.136 175.136 174.681 0.455 RESID 107 (G): CA 45.222 45.222 45.200 0.022 RESID 107 (G): H 8.001 8.001 7.391 0.610 RESID 108 (F): N 123.820 123.820 121.129 2.691 RESID 108 (F): HA 4.662 4.662 4.506 0.156 RESID 108 (F): C 174.899 174.899 174.945 -0.046 RESID 108 (F): CA 60.238 60.238 59.605 0.633 RESID 108 (F): CB 40.365 40.365 40.156 0.209 RESID 108 (F): H 9.912 9.912 8.566 1.346 RESID 109 (L): N 120.130 120.130 121.657 -1.527 RESID 109 (L): HA 5.030 5.030 4.844 0.186 RESID 109 (L): C 173.916 173.916 174.901 -0.985 RESID 109 (L): CA 53.424 53.424 53.671 -0.247 RESID 109 (L): CB 45.203 45.203 43.961 1.242 RESID 109 (L): H 7.997 7.997 8.475 -0.478 RESID 110 (Y): N 126.579 126.579 125.236 1.343 RESID 110 (Y): HA 5.003 5.003 4.597 0.406 RESID 110 (Y): C 176.671 176.671 175.514 1.157 RESID 110 (Y): CA 59.058 59.058 59.109 -0.051 RESID 110 (Y): CB 39.556 39.556 39.482 0.074 RESID 110 (Y): H 9.377 9.377 8.926 0.451 RESID 111 (M): N 119.240 119.240 120.731 -1.491 RESID 111 (M): HA 5.486 5.486 5.387 0.099 RESID 111 (M): C 175.695 175.695 174.603 1.092 RESID 111 (M): CA 54.124 54.124 54.884 -0.760 RESID 111 (M): CB 36.960 36.960 37.538 -0.578 RESID 111 (M): H 9.658 9.658 8.873 0.784 RESID 112 (V): N 119.865 119.865 120.276 -0.411 RESID 112 (V): HA 5.963 5.963 5.503 0.460 RESID 112 (V): C 175.058 175.058 174.832 0.226 RESID 112 (V): CA 58.911 58.911 59.745 -0.834 RESID 112 (V): CB 36.051 36.051 34.991 1.060 RESID 112 (V): H 8.794 8.794 9.089 -0.295 RESID 113 (Y): N 119.664 119.664 121.727 -2.063 RESID 113 (Y): HA 6.118 6.118 5.676 0.442 RESID 113 (Y): C 173.375 173.375 173.415 -0.040 RESID 113 (Y): CA 54.153 54.153 55.052 -0.899 RESID 113 (Y): CB 43.312 43.312 41.904 1.408 RESID 113 (Y): H 8.315 8.315 8.577 -0.262 RESID 114 (A): N 119.763 119.763 122.618 -2.855 RESID 114 (A): HA 4.800 4.800 4.856 -0.056 RESID 114 (A): C 176.216 176.216 174.708 1.508 RESID 114 (A): CA 51.132 51.132 52.230 -1.098 RESID 114 (A): CB 24.596 24.596 22.256 2.340 RESID 114 (A): H 8.465 8.465 8.821 -0.356 RESID 115 (S): N 114.763 114.763 115.890 -1.127 RESID 115 (S): HA 4.496 4.496 4.908 -0.412 RESID 115 (S): C 172.671 172.671 173.336 -0.665 RESID 115 (S): CA 58.651 58.651 57.282 1.369 RESID 115 (S): CB 63.526 63.526 61.934 1.593 RESID 115 (S): H 9.915 9.915 9.041 0.874 RESID 116 (Q): N 116.611 116.611 123.027 -6.416 RESID 116 (Q): HA 4.484 4.484 4.550 -0.066 RESID 116 (Q): C 172.733 172.733 173.365 -0.632 RESID 116 (Q): CA 53.926 53.926 55.549 -1.623 RESID 116 (Q): CB 32.358 32.358 29.866 2.492 RESID 116 (Q): H 7.219 7.219 7.863 -0.644 RESID 117 (E): N 117.623 117.623 119.783 -2.160 RESID 117 (E): HA 3.287 3.287 3.434 -0.147 RESID 117 (E): C 175.168 175.168 175.693 -0.525 RESID 117 (E): CA 56.882 56.882 56.035 0.847 RESID 117 (E): CB 30.522 30.522 29.705 0.817 RESID 117 (E): H 7.882 7.882 8.565 -0.683 RESID 118 (T): N 109.820 109.820 110.807 -0.987 RESID 118 (T): HA 4.066 4.066 4.324 -0.258 RESID 118 (T): C 172.355 172.355 173.736 -1.381 RESID 118 (T): CA 60.029 60.029 60.670 -0.641 RESID 118 (T): CB 70.480 70.480 69.843 0.637 RESID 118 (T): H 6.992 6.992 7.320 -0.328 N HA C CA CB H RESID 3 (M): -2.044 -0.159 2.009 0.404 -1.187 0.047 RESID 4 (G): -0.838 ----- 0.089 0.681 ----- -0.051 RESID 5 (K): -5.258 -0.090 1.021 0.698 0.596 0.065 RESID 6 (T): -0.512 -0.151 -0.549 -0.972 -0.176 0.152 RESID 7 (F): 2.156 -0.052 0.713 1.906 1.608 1.048 RESID 8 (K): -2.470 0.231 -2.488 2.305 2.824 2.168 RESID 9 (Q): -5.038 0.084 -0.013 -1.327 0.958 -0.171 RESID 10 (R): 1.771 0.094 2.152 0.102 0.987 0.220 RESID 11 (R): 1.640 -0.097 ----- -0.437 1.307 -0.121 RESID 12 (T): -2.108 0.136 -1.170 -1.052 1.121 0.254 RESID 13 (F): 0.157 -0.185 -1.117 0.604 0.210 0.345 RESID 14 (E): -3.041 -0.216 1.041 0.259 -0.214 0.202 RESID 15 (Q): 0.493 -0.091 -0.802 -0.187 0.896 -0.824 RESID 16 (R): 1.577 0.059 -1.413 1.673 0.151 0.601 RESID 17 (V): -3.206 0.268 1.938 -0.883 0.331 0.005 RESID 18 (E): 0.958 0.366 -0.838 -1.399 -0.080 -0.659 RESID 19 (D): 1.342 -0.024 1.483 0.346 0.640 0.558 RESID 20 (V): -0.652 -0.057 -1.355 -0.640 -0.258 -0.061 RESID 21 (R): 1.359 -0.141 1.382 1.096 0.751 -0.009 RESID 22 (L): -3.452 -0.033 1.803 -0.200 0.206 0.199 RESID 23 (I): 1.799 0.338 0.507 -2.132 0.183 -0.253 RESID 24 (R): 2.434 -0.187 -0.036 -1.095 -0.856 0.192 RESID 25 (E): -2.443 -0.087 -0.265 -0.053 0.356 -0.343 RESID 26 (Q): -0.377 -0.140 -0.682 0.052 0.451 -0.371 RESID 27 (H): -2.417 -0.182 ----- 0.087 -0.252 0.058 RESID 28 (P): ----- 0.004 ----- 0.717 0.352 ----- RESID 29 (T): 1.874 0.175 -0.847 -0.514 -0.545 -0.218 RESID 30 (K): -3.576 -0.083 -0.740 -0.374 -0.297 -0.229 RESID 31 (I): -0.949 -0.246 ----- -3.265 -1.153 0.287 RESID 32 (P): ----- 0.161 -1.760 -0.685 0.197 ----- RESID 33 (V): -0.487 0.406 -0.393 0.385 -0.346 0.926 RESID 34 (I): 1.140 0.048 0.662 -1.478 -1.463 -0.173 RESID 35 (I): -1.882 0.097 0.333 0.754 0.256 0.197 RESID 36 (E): -4.617 0.027 -0.886 -0.077 0.913 -0.210 RESID 37 (R): -2.959 -0.534 0.489 0.184 0.637 0.166 RESID 38 (Y): 0.638 -0.019 0.427 -0.002 -0.695 0.418 RESID 39 (K): 3.183 0.017 ----- 1.044 0.007 0.311 RESID 40 (G): ----- ----- -0.104 0.820 ----- -0.863 RESID 41 (E): 2.164 -0.306 0.793 1.440 0.980 -0.217 RESID 42 (K): -2.527 0.270 -0.053 -1.195 1.721 0.115 RESID 43 (Q): 0.413 0.137 0.896 0.937 0.467 -0.388 RESID 44 (L): -2.694 0.039 ----- 0.166 1.503 0.822 RESID 45 (P): ----- 0.155 -0.941 -0.080 0.316 ----- RESID 46 (V): -1.417 -0.220 -0.809 0.095 0.418 0.178 RESID 47 (L): 2.891 -0.069 -0.979 -0.142 0.732 -0.750 RESID 48 (D): 0.897 -0.242 -0.433 0.116 -1.045 -0.000 RESID 49 (K): 4.644 0.088 0.353 -1.778 2.055 -0.405 RESID 50 (T): -1.961 -0.100 -1.580 0.476 1.305 -0.183 RESID 51 (K): -2.298 0.104 -0.583 -1.634 -1.020 -0.427 RESID 52 (F): 0.131 0.577 0.339 -0.035 -0.239 0.661 RESID 53 (L): -0.141 -0.018 0.109 -1.089 0.517 0.474 RESID 54 (V): 0.612 -0.010 ----- 0.351 1.757 0.377 RESID 55 (P): ----- -0.418 -1.228 2.401 0.594 ----- RESID 56 (D): -1.161 -0.320 -1.254 -0.305 -0.040 0.015 RESID 57 (H): -1.032 0.261 1.194 -0.506 1.219 -0.360 RESID 58 (V): 0.696 -0.293 -0.405 -0.070 -0.136 0.057 RESID 59 (N): -1.250 -0.081 -0.104 -0.532 -0.105 -0.483 RESID 60 (M): -1.158 0.337 -0.130 -0.962 -0.638 -0.667 RESID 61 (S): -0.895 0.043 0.710 -1.157 -0.381 0.102 RESID 62 (E): 1.618 -0.085 -0.016 -0.176 0.508 0.296 RESID 63 (L): -1.835 -0.021 -0.761 -0.052 0.245 -0.124 RESID 64 (I): -0.973 -0.191 -0.554 0.882 0.801 -0.114 RESID 65 (K): -2.601 -0.278 0.195 0.458 0.047 -0.249 RESID 66 (I): 0.219 -0.091 0.586 0.099 0.769 -0.441 RESID 67 (I): 0.280 -0.162 -0.359 -1.781 -2.506 0.324 RESID 68 (R): 0.164 -0.831 -0.190 1.019 0.712 0.124 RESID 69 (R): -4.563 0.048 1.877 -0.158 -0.115 -0.867 RESID 70 (R): 5.465 -0.189 0.368 1.070 0.053 0.233 RESID 71 (L): -2.050 -0.177 -1.734 -0.843 1.254 -0.332 RESID 72 (Q): 0.112 -0.072 0.395 0.170 -0.394 -0.203 RESID 73 (L): -3.061 0.018 1.069 0.537 0.201 -0.387 RESID 74 (N): 3.101 0.106 0.685 -0.845 -0.193 0.673 RESID 75 (A): -0.448 -0.299 0.355 1.105 -0.238 0.332 RESID 76 (N): -3.909 -0.031 0.179 -0.309 -0.284 -0.340 RESID 77 (Q): 1.910 -0.292 1.150 0.820 -0.785 0.235 RESID 78 (A): 5.609 -0.491 1.257 1.533 -1.654 -0.084 RESID 79 (F): 2.623 -0.849 -1.157 3.981 0.515 -0.660 RESID 80 (F): 8.826 0.052 4.042 0.192 -1.382 -0.453 RESID 81 (L): -1.561 -0.225 -0.584 -1.145 1.259 -0.143 RESID 82 (L): -2.085 0.293 1.405 0.444 -0.383 0.332 RESID 83 (V): 3.944 -0.194 -0.637 0.260 0.861 0.436 RESID 84 (N): 1.409 -0.072 -0.402 -0.225 -0.116 0.373 RESID 85 (G): -3.086 ----- 0.602 0.254 ----- 0.010 RESID 86 (H): 3.204 0.116 -0.193 0.545 -1.022 -0.122 RESID 87 (S): -2.044 0.194 1.478 0.451 1.913 0.130 RESID 88 (M): 2.102 0.124 0.890 -1.474 -0.216 1.509 RESID 89 (V): 0.028 -0.102 0.022 2.534 -1.607 0.867 RESID 90 (S): -1.705 0.095 -0.154 -0.302 -0.852 -0.036 RESID 91 (V): 0.791 0.093 0.399 -0.992 0.741 -0.538 RESID 92 (S): 3.541 0.107 -0.551 -0.979 -0.244 0.442 RESID 93 (T): -2.180 0.130 ----- -1.644 1.959 0.094 RESID 94 (P): ----- -0.071 1.395 0.345 0.189 ----- RESID 95 (I): 0.567 0.139 -0.491 1.674 0.066 0.719 RESID 96 (S): -0.152 -0.100 0.243 -0.798 -0.792 0.457 RESID 97 (E): 1.059 0.075 0.671 0.069 0.259 -0.423 RESID 98 (V): 0.483 0.135 -0.375 -0.563 1.273 -0.551 RESID 99 (Y): -2.744 -0.056 -1.027 0.762 0.647 0.641 RESID 100 (E): -2.849 0.532 -0.113 0.795 0.595 -0.473 RESID 101 (S): -4.589 0.144 1.088 0.177 0.687 -0.339 RESID 102 (E): -2.541 0.209 0.833 0.704 0.290 0.465 RESID 103 (K): -0.710 0.070 -1.690 0.380 0.000 0.249 RESID 104 (D): 0.287 0.016 0.054 -0.441 0.341 0.708 RESID 105 (E): 7.018 -0.049 0.321 0.839 0.284 -0.052 RESID 106 (D): 2.972 -0.468 -0.754 0.997 -1.462 2.056 RESID 107 (G): -1.669 ----- 0.455 0.022 ----- 0.610 RESID 108 (F): 2.691 0.156 -0.046 0.633 0.209 1.346 RESID 109 (L): -1.527 0.186 -0.985 -0.247 1.242 -0.478 RESID 110 (Y): 1.343 0.406 1.157 -0.051 0.074 0.451 RESID 111 (M): -1.491 0.099 1.092 -0.760 -0.578 0.784 RESID 112 (V): -0.411 0.460 0.226 -0.834 1.060 -0.295 RESID 113 (Y): -2.063 0.442 -0.040 -0.899 1.408 -0.262 RESID 114 (A): -2.855 -0.056 1.508 -1.098 2.340 -0.356 RESID 115 (S): -1.127 -0.412 -0.665 1.369 1.593 0.874 RESID 116 (Q): -6.416 -0.066 -0.632 -1.623 2.492 -0.644 RESID 117 (E): -2.160 -0.147 -0.525 0.847 0.817 -0.683 RESID 118 (T): -0.987 -0.258 -1.381 -0.641 0.637 -0.328 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 110 Average Difference: 0.317 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 121 Average Difference: 0.027 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 109 Average Difference: -0.071 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 117 Average Difference: -0.013 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 113 Average Difference: -0.276 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 111 Average Difference: -0.077 +/- 0.544 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.264 -0.928 RESID 2 (A): C 177.974 177.974 176.751 1.223 RESID 2 (A): CA 52.785 52.785 51.465 1.320 RESID 2 (A): CB 19.444 19.444 20.782 -1.337 RESID 3 (M): N 119.311 119.311 121.802 -2.491 RESID 3 (M): HA 4.451 4.451 4.681 -0.230 RESID 3 (M): C 176.913 176.913 175.681 1.232 RESID 3 (M): CA 55.679 55.679 55.284 0.395 RESID 3 (M): CB 32.590 32.590 35.992 -3.401 RESID 3 (M): H 8.638 8.638 8.593 0.045 RESID 4 (G): N 110.281 110.281 110.972 -0.691 RESID 4 (G): C 174.180 174.180 173.621 0.559 RESID 4 (G): CA 45.495 45.495 44.688 0.807 RESID 4 (G): H 8.552 8.552 8.667 -0.115 RESID 5 (K): N 120.818 120.818 125.148 -4.330 RESID 5 (K): HA 4.509 4.509 4.642 -0.133 RESID 5 (K): C 177.605 177.605 175.895 1.710 RESID 5 (K): CA 56.134 56.134 55.215 0.919 RESID 5 (K): CB 34.813 34.813 32.585 2.228 RESID 5 (K): H 8.133 8.133 8.195 -0.062 RESID 6 (T): N 114.781 114.781 117.735 -2.954 RESID 6 (T): HA 4.421 4.421 4.460 -0.039 RESID 6 (T): C 175.524 175.524 175.624 -0.100 RESID 6 (T): CA 61.127 61.127 60.488 0.639 RESID 6 (T): CB 69.926 69.926 70.827 -0.901 RESID 6 (T): H 8.483 8.483 8.106 0.377 RESID 7 (F): N 125.552 125.552 120.702 4.850 RESID 7 (F): HA 4.005 4.005 4.194 -0.189 RESID 7 (F): C 177.397 177.397 176.620 0.777 RESID 7 (F): CA 63.393 63.393 61.092 2.301 RESID 7 (F): CB 39.567 39.567 38.164 1.403 RESID 7 (F): H 10.245 10.245 9.114 1.131 RESID 8 (K): N 114.053 114.053 118.113 -4.060 RESID 8 (K): HA 3.835 3.835 3.716 0.119 RESID 8 (K): C 175.520 175.520 178.442 -2.922 RESID 8 (K): CA 59.993 59.993 57.911 2.082 RESID 8 (K): CB 33.689 33.689 31.203 2.486 RESID 8 (K): H 8.775 8.775 6.783 1.992 RESID 9 (Q): N 113.516 113.516 118.143 -4.627 RESID 9 (Q): HA 4.149 4.149 4.142 0.007 RESID 9 (Q): C 177.615 177.615 177.747 -0.132 RESID 9 (Q): CA 56.819 56.819 58.313 -1.494 RESID 9 (Q): CB 30.019 30.019 29.132 0.887 RESID 9 (Q): H 7.355 7.355 7.521 -0.166 RESID 10 (R): N 118.294 118.294 116.087 2.207 RESID 10 (R): HA 4.302 4.302 4.236 0.066 RESID 10 (R): C 179.380 179.380 176.751 2.629 RESID 10 (R): CA 57.268 57.268 57.214 0.054 RESID 10 (R): CB 31.642 31.642 30.750 0.891 RESID 10 (R): H 7.936 7.936 7.701 0.235 RESID 11 (R): N 121.137 121.137 120.101 1.036 RESID 11 (R): HA 4.680 4.680 4.606 0.074 RESID 11 (R): CA 53.453 53.453 54.382 -0.929 RESID 11 (R): CB 32.938 32.938 32.937 0.001 RESID 11 (R): H 7.390 7.390 7.719 -0.329 RESID 12 (T): N 116.819 116.819 118.194 -1.375 RESID 12 (T): HA 4.359 4.359 4.286 0.073 RESID 12 (T): C 174.989 174.989 176.057 -1.068 RESID 12 (T): CA 61.748 61.748 63.153 -1.405 RESID 12 (T): CB 71.068 71.068 70.140 0.928 RESID 12 (T): H 8.953 8.953 8.355 0.598 RESID 13 (F): N 123.200 123.200 122.629 0.571 RESID 13 (F): HA 4.028 4.028 4.237 -0.209 RESID 13 (F): C 176.029 176.029 176.940 -0.911 RESID 13 (F): CA 62.864 62.864 62.561 0.303 RESID 13 (F): CB 39.560 39.560 39.225 0.335 RESID 13 (F): H 9.284 9.284 9.008 0.276 RESID 14 (E): N 115.414 115.414 117.992 -2.578 RESID 14 (E): HA 3.794 3.794 3.864 -0.070 RESID 14 (E): C 180.081 180.081 179.128 0.953 RESID 14 (E): CA 60.619 60.619 59.989 0.630 RESID 14 (E): CB 28.852 28.852 28.527 0.325 RESID 14 (E): H 8.973 8.973 8.831 0.142 RESID 15 (Q): N 119.276 119.276 118.730 0.546 RESID 15 (Q): HA 4.000 4.000 4.111 -0.111 RESID 15 (Q): C 177.978 177.978 178.610 -0.632 RESID 15 (Q): CA 58.835 58.835 58.781 0.054 RESID 15 (Q): CB 29.370 29.370 28.256 1.115 RESID 15 (Q): H 7.756 7.756 8.478 -0.722 RESID 16 (R): N 121.336 121.336 120.171 1.165 RESID 16 (R): HA 4.270 4.270 4.084 0.186 RESID 16 (R): C 177.416 177.416 178.674 -1.258 RESID 16 (R): CA 61.375 61.375 59.842 1.533 RESID 16 (R): CB 30.605 30.605 30.293 0.312 RESID 16 (R): H 8.645 8.645 8.182 0.463 RESID 17 (V): N 117.630 117.630 120.029 -2.399 RESID 17 (V): HA 3.857 3.857 3.631 0.226 RESID 17 (V): C 179.748 179.748 178.399 1.349 RESID 17 (V): CA 65.726 65.726 66.642 -0.916 RESID 17 (V): CB 32.194 32.194 31.165 1.029 RESID 17 (V): H 8.373 8.373 8.267 0.106 RESID 18 (E): N 120.864 120.864 119.742 1.122 RESID 18 (E): HA 4.302 4.302 3.949 0.353 RESID 18 (E): C 177.728 177.728 178.823 -1.095 RESID 18 (E): CA 58.486 58.486 59.983 -1.497 RESID 18 (E): CB 29.382 29.382 29.237 0.145 RESID 18 (E): H 7.368 7.368 7.788 -0.420 RESID 19 (D): N 121.425 121.425 119.898 1.527 RESID 19 (D): HA 4.434 4.434 4.446 -0.012 RESID 19 (D): C 179.978 179.978 178.758 1.220 RESID 19 (D): CA 57.422 57.422 57.392 0.030 RESID 19 (D): CB 41.287 41.287 40.828 0.459 RESID 19 (D): H 8.671 8.671 8.070 0.601 RESID 20 (V): N 119.730 119.730 117.880 1.850 RESID 20 (V): HA 3.205 3.205 3.593 -0.388 RESID 20 (V): C 176.284 176.284 177.938 -1.654 RESID 20 (V): CA 66.315 66.315 66.040 0.275 RESID 20 (V): CB 31.107 31.107 30.773 0.334 RESID 20 (V): H 7.999 7.999 8.346 -0.347 RESID 21 (R): N 121.455 121.455 119.911 1.544 RESID 21 (R): HA 3.814 3.814 4.047 -0.233 RESID 21 (R): C 180.120 180.120 178.751 1.369 RESID 21 (R): CA 59.830 59.830 58.700 1.130 RESID 21 (R): CB 29.946 29.946 29.225 0.721 RESID 21 (R): H 8.098 8.098 8.019 0.079 RESID 22 (L): N 117.826 117.826 121.321 -3.495 RESID 22 (L): HA 4.049 4.049 4.000 0.049 RESID 22 (L): C 180.115 180.115 179.231 0.884 RESID 22 (L): CA 57.790 57.790 58.123 -0.333 RESID 22 (L): CB 42.142 42.142 41.907 0.235 RESID 22 (L): H 8.207 8.207 8.227 -0.020 RESID 23 (I): N 121.450 121.450 119.151 2.299 RESID 23 (I): HA 4.013 4.013 3.627 0.386 RESID 23 (I): C 178.149 178.149 177.672 0.477 RESID 23 (I): CA 62.171 62.171 64.951 -2.780 RESID 23 (I): CB 38.106 38.106 38.034 0.072 RESID 23 (I): H 8.105 8.105 8.382 -0.277 RESID 24 (R): N 121.139 121.139 118.632 2.507 RESID 24 (R): HA 3.987 3.987 4.219 -0.232 RESID 24 (R): C 178.702 178.702 177.967 0.735 RESID 24 (R): CA 57.718 57.718 58.525 -0.807 RESID 24 (R): CB 28.769 28.769 29.797 -1.028 RESID 24 (R): H 8.601 8.601 7.734 0.867 RESID 25 (E): N 118.054 118.054 119.025 -0.971 RESID 25 (E): HA 4.026 4.026 4.130 -0.104 RESID 25 (E): C 178.492 178.492 178.675 -0.183 RESID 25 (E): CA 58.780 58.780 58.700 0.080 RESID 25 (E): CB 30.001 30.001 29.957 0.044 RESID 25 (E): H 7.423 7.423 7.691 -0.268 RESID 26 (Q): N 116.350 116.350 116.341 0.009 RESID 26 (Q): HA 3.936 3.936 4.079 -0.143 RESID 26 (Q): C 176.305 176.305 177.017 -0.712 RESID 26 (Q): CA 57.503 57.503 57.407 0.096 RESID 26 (Q): CB 30.207 30.207 29.818 0.389 RESID 26 (Q): H 7.524 7.524 7.798 -0.274 RESID 27 (H): N 116.017 116.017 117.931 -1.914 RESID 27 (H): HA 4.930 4.930 5.161 -0.231 RESID 27 (H): CA 53.054 53.054 52.631 0.423 RESID 27 (H): CB 30.747 30.747 30.166 0.581 RESID 27 (H): H 8.284 8.284 8.227 0.057 RESID 28 (P): HA 4.581 4.581 4.516 0.065 RESID 28 (P): CA 64.919 64.919 64.317 0.602 RESID 28 (P): CB 32.455 32.455 31.863 0.592 RESID 29 (T): N 107.011 107.011 108.121 -1.110 RESID 29 (T): HA 4.599 4.599 4.736 -0.137 RESID 29 (T): C 172.884 172.884 173.986 -1.102 RESID 29 (T): CA 60.810 60.810 60.807 0.003 RESID 29 (T): CB 68.531 68.531 69.151 -0.620 RESID 29 (T): H 7.890 7.890 8.273 -0.383 RESID 30 (K): N 117.679 117.679 121.842 -4.163 RESID 30 (K): HA 4.858 4.858 4.819 0.039 RESID 30 (K): C 174.310 174.310 174.668 -0.358 RESID 30 (K): CA 53.751 53.751 54.005 -0.254 RESID 30 (K): CB 35.804 35.804 35.611 0.193 RESID 30 (K): H 7.441 7.441 7.758 -0.317 RESID 31 (I): N 122.849 122.849 124.742 -1.893 RESID 31 (I): HA 4.105 4.105 4.185 -0.080 RESID 31 (I): CA 54.801 54.801 56.557 -1.756 RESID 31 (I): CB 38.265 38.265 37.217 1.048 RESID 31 (I): H 9.304 9.304 8.924 0.380 RESID 32 (P): HA 5.159 5.159 4.988 0.171 RESID 32 (P): C 174.164 174.164 176.590 -2.426 RESID 32 (P): CA 61.503 61.503 62.197 -0.694 RESID 32 (P): CB 31.145 31.145 30.478 0.667 RESID 33 (V): N 125.606 125.606 120.103 5.503 RESID 33 (V): HA 5.213 5.213 5.431 -0.218 RESID 33 (V): C 173.654 173.654 174.096 -0.442 RESID 33 (V): CA 60.044 60.044 58.691 1.353 RESID 33 (V): CB 35.604 35.604 35.938 -0.334 RESID 33 (V): H 9.424 9.424 8.826 0.598 RESID 34 (I): N 128.241 128.241 122.993 5.248 RESID 34 (I): HA 4.833 4.833 4.779 0.054 RESID 34 (I): C 175.605 175.605 175.112 0.493 RESID 34 (I): CA 56.765 56.765 57.998 -1.233 RESID 34 (I): CB 36.799 36.799 39.056 -2.257 RESID 34 (I): H 8.721 8.721 8.847 -0.126 RESID 35 (I): N 125.650 125.650 126.932 -1.282 RESID 35 (I): HA 4.836 4.836 4.663 0.173 RESID 35 (I): C 174.887 174.887 174.232 0.655 RESID 35 (I): CA 60.945 60.945 60.254 0.691 RESID 35 (I): CB 39.210 39.210 39.950 -0.740 RESID 35 (I): H 9.034 9.034 8.993 0.041 RESID 36 (E): N 122.657 122.657 126.386 -3.729 RESID 36 (E): HA 4.861 4.861 4.857 0.004 RESID 36 (E): C 173.848 173.848 174.985 -1.137 RESID 36 (E): CA 53.932 53.932 53.855 0.077 RESID 36 (E): CB 35.282 35.282 34.488 0.794 RESID 36 (E): H 8.303 8.303 8.369 -0.066 RESID 37 (R): N 123.228 123.228 127.663 -4.435 RESID 37 (R): HA 2.726 2.726 3.355 -0.629 RESID 37 (R): C 176.359 176.359 175.946 0.413 RESID 37 (R): CA 56.359 56.359 56.517 -0.158 RESID 37 (R): CB 31.341 31.341 30.310 1.031 RESID 37 (R): H 8.856 8.856 8.760 0.096 RESID 38 (Y): N 128.981 128.981 128.852 0.129 RESID 38 (Y): HA 4.352 4.352 4.268 0.084 RESID 38 (Y): C 177.316 177.316 176.566 0.750 RESID 38 (Y): CA 57.712 57.712 58.539 -0.827 RESID 38 (Y): CB 39.472 39.472 40.060 -0.588 RESID 38 (Y): H 8.628 8.628 8.519 0.109 RESID 39 (K): N 130.635 130.635 125.263 5.372 RESID 39 (K): HA 3.822 3.822 3.808 0.014 RESID 39 (K): CA 58.887 58.887 57.904 0.984 RESID 39 (K): CB 31.771 31.771 32.031 -0.260 RESID 39 (K): H 8.594 8.594 8.059 0.535 RESID 40 (G): C 173.447 173.447 173.948 -0.501 RESID 40 (G): CA 44.663 44.663 43.981 0.682 RESID 40 (G): H 5.188 5.188 6.494 -1.306 RESID 41 (E): N 122.836 122.836 121.232 1.604 RESID 41 (E): HA 4.257 4.257 4.274 -0.017 RESID 41 (E): C 176.524 176.524 176.310 0.214 RESID 41 (E): CA 56.525 56.525 56.485 0.040 RESID 41 (E): CB 30.985 30.985 29.753 1.232 RESID 41 (E): H 7.380 7.380 7.467 -0.087 RESID 42 (K): N 124.040 124.040 125.550 -1.510 RESID 42 (K): HA 4.675 4.675 4.452 0.223 RESID 42 (K): C 177.538 177.538 177.074 0.464 RESID 42 (K): CA 55.840 55.840 56.776 -0.936 RESID 42 (K): CB 34.979 34.979 33.141 1.838 RESID 42 (K): H 9.034 9.034 8.485 0.549 RESID 43 (Q): N 119.259 119.259 119.191 0.068 RESID 43 (Q): HA 4.542 4.542 4.405 0.137 RESID 43 (Q): C 177.336 177.336 176.334 1.002 RESID 43 (Q): CA 57.673 57.673 57.107 0.566 RESID 43 (Q): CB 30.782 30.782 30.052 0.730 RESID 43 (Q): H 8.435 8.435 8.773 -0.338 RESID 44 (L): N 120.760 120.760 122.599 -1.839 RESID 44 (L): HA 4.695 4.695 4.591 0.104 RESID 44 (L): CA 53.245 53.245 52.744 0.501 RESID 44 (L): CB 43.596 43.596 42.658 0.938 RESID 44 (L): H 9.126 9.126 8.205 0.921 RESID 45 (P): HA 4.717 4.717 4.570 0.147 RESID 45 (P): C 175.797 175.797 176.216 -0.419 RESID 45 (P): CA 62.111 62.111 62.394 -0.283 RESID 45 (P): CB 32.592 32.592 32.368 0.224 RESID 46 (V): N 119.052 119.052 120.842 -1.790 RESID 46 (V): HA 3.867 3.867 4.430 -0.563 RESID 46 (V): C 175.640 175.640 176.406 -0.766 RESID 46 (V): CA 62.944 62.944 61.759 1.185 RESID 46 (V): CB 32.799 32.799 33.086 -0.287 RESID 46 (V): H 8.543 8.543 8.244 0.299 RESID 47 (L): N 130.203 130.203 127.098 3.105 RESID 47 (L): HA 4.309 4.309 4.472 -0.163 RESID 47 (L): C 176.198 176.198 177.499 -1.301 RESID 47 (L): CA 55.006 55.006 54.851 0.155 RESID 47 (L): CB 43.832 43.832 42.826 1.006 RESID 47 (L): H 7.799 7.799 8.484 -0.685 RESID 48 (D): N 122.403 122.403 120.125 2.278 RESID 48 (D): HA 4.263 4.263 4.508 -0.245 RESID 48 (D): C 175.294 175.294 176.057 -0.763 RESID 48 (D): CA 55.832 55.832 55.749 0.083 RESID 48 (D): CB 40.184 40.184 41.446 -1.262 RESID 48 (D): H 8.780 8.780 8.532 0.248 RESID 49 (K): N 119.569 119.569 115.989 3.580 RESID 49 (K): HA 4.585 4.585 4.498 0.087 RESID 49 (K): C 174.678 174.678 174.837 -0.159 RESID 49 (K): CA 53.652 53.652 55.415 -1.763 RESID 49 (K): CB 35.945 35.945 33.908 2.037 RESID 49 (K): H 7.280 7.280 7.544 -0.264 RESID 50 (T): N 110.862 110.862 112.642 -1.780 RESID 50 (T): HA 4.811 4.811 4.844 -0.033 RESID 50 (T): C 172.425 172.425 174.050 -1.625 RESID 50 (T): CA 62.645 62.645 62.005 0.640 RESID 50 (T): CB 71.648 71.648 70.288 1.360 RESID 50 (T): H 8.042 8.042 8.225 -0.183 RESID 51 (K): N 120.008 120.008 123.268 -3.260 RESID 51 (K): HA 4.625 4.625 4.562 0.063 RESID 51 (K): C 175.082 175.082 175.381 -0.299 RESID 51 (K): CA 54.704 54.704 56.265 -1.561 RESID 51 (K): CB 32.376 32.376 33.027 -0.651 RESID 51 (K): H 7.119 7.119 7.589 -0.470 RESID 52 (F): N 122.640 122.640 122.757 -0.117 RESID 52 (F): HA 5.337 5.337 4.804 0.533 RESID 52 (F): C 174.213 174.213 174.512 -0.299 RESID 52 (F): CA 56.611 56.611 56.506 0.105 RESID 52 (F): CB 43.140 43.140 43.211 -0.071 RESID 52 (F): H 9.709 9.709 9.235 0.474 RESID 53 (L): N 122.157 122.157 122.781 -0.624 RESID 53 (L): HA 4.947 4.947 5.024 -0.077 RESID 53 (L): C 175.769 175.769 175.660 0.109 RESID 53 (L): CA 52.957 52.957 53.722 -0.765 RESID 53 (L): CB 44.415 44.415 43.822 0.593 RESID 53 (L): H 8.959 8.959 8.401 0.558 RESID 54 (V): N 124.919 124.919 124.943 -0.024 RESID 54 (V): HA 4.559 4.559 4.580 -0.021 RESID 54 (V): CA 59.130 59.130 58.237 0.893 RESID 54 (V): CB 34.968 34.968 33.144 1.824 RESID 54 (V): H 8.922 8.922 8.511 0.411 RESID 55 (P): HA 4.441 4.441 4.741 -0.300 RESID 55 (P): C 176.594 176.594 178.088 -1.494 RESID 55 (P): CA 64.315 64.315 62.146 2.169 RESID 55 (P): CB 32.665 32.665 32.066 0.600 RESID 56 (D): N 120.522 120.522 121.577 -1.055 RESID 56 (D): HA 3.862 3.862 4.186 -0.324 RESID 56 (D): C 175.809 175.809 177.401 -1.592 RESID 56 (D): CA 56.749 56.749 57.166 -0.417 RESID 56 (D): CB 40.510 40.510 40.272 0.238 RESID 56 (D): H 8.347 8.347 8.353 -0.006 RESID 57 (H): N 113.482 113.482 115.160 -1.678 RESID 57 (H): HA 4.720 4.720 4.515 0.205 RESID 57 (H): C 176.507 176.507 175.221 1.286 RESID 57 (H): CA 55.589 55.589 56.194 -0.605 RESID 57 (H): CB 30.643 30.643 29.674 0.970 RESID 57 (H): H 7.557 7.557 8.122 -0.565 RESID 58 (V): N 123.279 123.279 116.899 6.380 RESID 58 (V): HA 3.836 3.836 4.363 -0.527 RESID 58 (V): C 175.019 175.019 174.853 0.166 RESID 58 (V): CA 62.823 62.823 60.849 1.974 RESID 58 (V): CB 32.310 32.310 33.707 -1.397 RESID 58 (V): H 7.345 7.345 7.284 0.061 RESID 59 (N): N 123.781 123.781 119.017 4.764 RESID 59 (N): HA 5.126 5.126 5.057 0.069 RESID 59 (N): C 176.558 176.558 176.266 0.292 RESID 59 (N): CA 51.485 51.485 51.293 0.192 RESID 59 (N): CB 40.107 40.107 41.071 -0.964 RESID 59 (N): H 8.735 8.735 8.216 0.519 RESID 60 (M): N 117.453 117.453 118.758 -1.305 RESID 60 (M): HA 4.395 4.395 4.035 0.360 RESID 60 (M): C 178.144 178.144 178.069 0.075 RESID 60 (M): CA 57.097 57.097 59.958 -2.861 RESID 60 (M): CB 30.140 30.140 32.256 -2.116 RESID 60 (M): H 8.227 8.227 8.336 -0.109 RESID 61 (S): N 114.216 114.216 115.082 -0.866 RESID 61 (S): HA 4.111 4.111 4.091 0.020 RESID 61 (S): C 177.335 177.335 176.977 0.358 RESID 61 (S): CA 61.590 61.590 62.392 -0.801 RESID 61 (S): CB 62.402 62.402 62.742 -0.340 RESID 61 (S): H 8.464 8.464 8.547 -0.083 RESID 62 (E): N 123.004 123.004 121.088 1.916 RESID 62 (E): HA 4.047 4.047 4.123 -0.076 RESID 62 (E): C 178.686 178.686 178.810 -0.124 RESID 62 (E): CA 58.625 58.625 58.862 -0.237 RESID 62 (E): CB 29.654 29.654 29.339 0.315 RESID 62 (E): H 7.994 7.994 7.676 0.318 RESID 63 (L): N 120.818 120.818 121.837 -1.019 RESID 63 (L): HA 3.965 3.965 4.012 -0.047 RESID 63 (L): C 178.046 178.046 178.934 -0.888 RESID 63 (L): CA 57.920 57.920 58.057 -0.138 RESID 63 (L): CB 41.624 41.624 41.381 0.243 RESID 63 (L): H 8.130 8.130 7.791 0.339 RESID 64 (I): N 118.528 118.528 118.907 -0.379 RESID 64 (I): HA 3.369 3.369 3.604 -0.235 RESID 64 (I): C 177.127 177.127 177.845 -0.718 RESID 64 (I): CA 66.678 66.678 65.851 0.827 RESID 64 (I): CB 38.444 38.444 37.556 0.888 RESID 64 (I): H 8.488 8.488 8.643 -0.155 RESID 65 (K): N 118.336 118.336 120.930 -2.594 RESID 65 (K): HA 3.701 3.701 4.003 -0.302 RESID 65 (K): C 179.291 179.291 179.174 0.117 RESID 65 (K): CA 60.440 60.440 59.736 0.704 RESID 65 (K): CB 32.371 32.371 32.290 0.081 RESID 65 (K): H 7.347 7.347 7.794 -0.447 RESID 66 (I): N 120.171 120.171 120.295 -0.124 RESID 66 (I): HA 3.578 3.578 3.698 -0.120 RESID 66 (I): C 178.873 178.873 178.255 0.618 RESID 66 (I): CA 65.160 65.160 65.440 -0.280 RESID 66 (I): CB 38.633 38.633 37.864 0.769 RESID 66 (I): H 7.901 7.901 8.443 -0.542 RESID 67 (I): N 121.185 121.185 120.545 0.640 RESID 67 (I): HA 3.446 3.446 3.562 -0.116 RESID 67 (I): C 177.150 177.150 177.874 -0.724 RESID 67 (I): CA 62.806 62.806 64.089 -1.283 RESID 67 (I): CB 34.995 34.995 37.051 -2.057 RESID 67 (I): H 8.290 8.290 8.007 0.283 RESID 68 (R): N 119.173 119.173 118.719 0.454 RESID 68 (R): HA 2.931 2.931 3.744 -0.813 RESID 68 (R): C 178.496 178.496 178.686 -0.190 RESID 68 (R): CA 60.636 60.636 59.546 1.090 RESID 68 (R): CB 30.440 30.440 29.866 0.574 RESID 68 (R): H 8.438 8.438 8.269 0.169 RESID 69 (R): N 116.511 116.511 120.149 -3.638 RESID 69 (R): HA 4.134 4.134 3.974 0.160 RESID 69 (R): C 180.262 180.262 178.385 1.877 RESID 69 (R): CA 58.707 58.707 59.235 -0.528 RESID 69 (R): CB 29.953 29.953 30.214 -0.261 RESID 69 (R): H 7.497 7.497 8.223 -0.726 RESID 70 (R): N 123.297 123.297 117.179 6.118 RESID 70 (R): HA 4.016 4.016 4.146 -0.130 RESID 70 (R): C 178.700 178.700 178.236 0.464 RESID 70 (R): CA 59.460 59.460 58.233 1.227 RESID 70 (R): CB 30.312 30.312 30.011 0.301 RESID 70 (R): H 8.075 8.075 7.808 0.267 RESID 71 (L): N 116.829 116.829 120.094 -3.265 RESID 71 (L): HA 4.065 4.065 4.128 -0.063 RESID 71 (L): C 174.956 174.956 176.302 -1.346 RESID 71 (L): CA 55.126 55.126 55.568 -0.442 RESID 71 (L): CB 43.246 43.246 42.461 0.785 RESID 71 (L): H 7.719 7.719 7.962 -0.243 RESID 72 (Q): N 114.991 114.991 113.654 1.337 RESID 72 (Q): HA 3.836 3.836 3.888 -0.052 RESID 72 (Q): C 175.683 175.683 175.395 0.288 RESID 72 (Q): CA 56.325 56.325 56.250 0.075 RESID 72 (Q): CB 26.004 26.004 25.582 0.422 RESID 72 (Q): H 7.744 7.744 7.795 -0.051 RESID 73 (L): N 115.045 115.045 116.528 -1.483 RESID 73 (L): HA 4.236 4.236 4.151 0.085 RESID 73 (L): C 178.762 178.762 176.994 1.768 RESID 73 (L): CA 54.386 54.386 55.468 -1.083 RESID 73 (L): CB 42.091 42.091 42.495 -0.404 RESID 73 (L): H 7.500 7.500 7.327 0.173 RESID 74 (N): N 121.700 121.700 119.280 2.420 RESID 74 (N): HA 4.690 4.690 4.685 0.005 RESID 74 (N): C 176.617 176.617 175.269 1.348 RESID 74 (N): CA 52.685 52.685 52.931 -0.246 RESID 74 (N): CB 39.598 39.598 40.095 -0.497 RESID 74 (N): H 9.045 9.045 8.418 0.627 RESID 75 (A): N 123.952 123.952 122.022 1.930 RESID 75 (A): HA 3.964 3.964 4.365 -0.401 RESID 75 (A): C 178.131 178.131 177.250 0.881 RESID 75 (A): CA 54.868 54.868 53.701 1.167 RESID 75 (A): CB 18.718 18.718 19.496 -0.778 RESID 75 (A): H 8.784 8.784 8.474 0.310 RESID 76 (N): N 112.295 112.295 116.464 -4.169 RESID 76 (N): HA 4.580 4.580 4.617 -0.037 RESID 76 (N): C 175.448 175.448 175.570 -0.122 RESID 76 (N): CA 53.214 53.214 53.627 -0.413 RESID 76 (N): CB 38.320 38.320 38.345 -0.025 RESID 76 (N): H 8.391 8.391 8.409 -0.018 RESID 77 (Q): N 120.577 120.577 118.115 2.462 RESID 77 (Q): HA 4.273 4.273 4.653 -0.380 RESID 77 (Q): C 175.045 175.045 173.871 1.174 RESID 77 (Q): CA 55.805 55.805 54.974 0.831 RESID 77 (Q): CB 30.157 30.157 30.616 -0.459 RESID 77 (Q): H 7.552 7.552 7.546 0.006 RESID 78 (A): N 130.670 130.670 122.844 7.826 RESID 78 (A): HA 4.171 4.171 4.611 -0.440 RESID 78 (A): C 176.512 176.512 174.995 1.517 RESID 78 (A): CA 52.842 52.842 51.154 1.688 RESID 78 (A): CB 20.060 20.060 21.629 -1.569 RESID 78 (A): H 8.799 8.799 8.747 0.052 RESID 79 (F): N 119.325 119.325 118.725 0.600 RESID 79 (F): HA 4.434 4.434 5.278 -0.844 RESID 79 (F): C 171.726 171.726 172.264 -0.538 RESID 79 (F): CA 59.145 59.145 56.247 2.898 RESID 79 (F): CB 42.171 42.171 42.694 -0.523 RESID 79 (F): H 7.664 7.664 7.904 -0.240 RESID 80 (F): N 126.314 126.314 118.689 7.625 RESID 80 (F): HA 4.392 4.392 4.445 -0.053 RESID 80 (F): C 177.169 177.169 173.408 3.761 RESID 80 (F): CA 56.653 56.653 55.751 0.902 RESID 80 (F): CB 41.933 41.933 42.663 -0.731 RESID 80 (F): H 8.508 8.508 8.715 -0.207 RESID 81 (L): N 121.426 121.426 122.643 -1.217 RESID 81 (L): HA 4.851 4.851 5.168 -0.317 RESID 81 (L): C 174.488 174.488 174.973 -0.485 RESID 81 (L): CA 53.197 53.197 53.727 -0.530 RESID 81 (L): CB 45.100 45.100 44.197 0.902 RESID 81 (L): H 8.229 8.229 8.498 -0.269 RESID 82 (L): N 125.155 125.155 127.358 -2.203 RESID 82 (L): HA 4.833 4.833 4.506 0.327 RESID 82 (L): C 177.166 177.166 175.570 1.596 RESID 82 (L): CA 54.197 54.197 53.959 0.237 RESID 82 (L): CB 43.442 43.442 44.250 -0.808 RESID 82 (L): H 9.400 9.400 9.274 0.126 RESID 83 (V): N 123.886 123.886 122.361 1.525 RESID 83 (V): HA 4.379 4.379 4.494 -0.115 RESID 83 (V): C 175.810 175.810 176.280 -0.470 RESID 83 (V): CA 61.677 61.677 61.959 -0.282 RESID 83 (V): CB 33.758 33.758 32.440 1.318 RESID 83 (V): H 8.721 8.721 8.476 0.245 RESID 84 (N): N 126.474 126.474 128.091 -1.617 RESID 84 (N): HA 4.396 4.396 4.488 -0.092 RESID 84 (N): C 175.164 175.164 174.861 0.303 RESID 84 (N): CA 54.738 54.738 54.500 0.238 RESID 84 (N): CB 37.950 37.950 37.201 0.749 RESID 84 (N): H 9.707 9.707 9.575 0.132 RESID 85 (G): N 101.296 101.296 103.833 -2.537 RESID 85 (G): C 173.680 173.680 173.172 0.508 RESID 85 (G): CA 45.603 45.603 44.740 0.863 RESID 85 (G): H 8.644 8.644 8.263 0.381 RESID 86 (H): N 117.238 117.238 118.900 -1.662 RESID 86 (H): HA 5.017 5.017 4.615 0.402 RESID 86 (H): C 173.841 173.841 174.072 -0.231 RESID 86 (H): CA 53.796 53.796 53.951 -0.155 RESID 86 (H): CB 31.280 31.280 31.262 0.018 RESID 86 (H): H 7.918 7.918 8.058 -0.140 RESID 87 (S): N 118.179 118.179 120.369 -2.190 RESID 87 (S): HA 4.699 4.699 4.389 0.310 RESID 87 (S): C 175.904 175.904 174.742 1.162 RESID 87 (S): CA 58.271 58.271 58.335 -0.064 RESID 87 (S): CB 63.735 63.735 61.831 1.904 RESID 87 (S): H 8.977 8.977 8.802 0.175 RESID 88 (M): N 125.472 125.472 122.019 3.453 RESID 88 (M): HA 4.830 4.830 4.723 0.107 RESID 88 (M): C 176.419 176.419 175.972 0.447 RESID 88 (M): CA 54.899 54.899 55.550 -0.652 RESID 88 (M): CB 33.336 33.336 33.825 -0.489 RESID 88 (M): H 9.184 9.184 7.922 1.262 RESID 89 (V): N 120.747 120.747 121.266 -0.519 RESID 89 (V): HA 4.232 4.232 4.120 0.112 RESID 89 (V): C 175.958 175.958 175.519 0.439 RESID 89 (V): CA 63.154 63.154 61.965 1.189 RESID 89 (V): CB 31.878 31.878 32.282 -0.404 RESID 89 (V): H 8.233 8.233 7.519 0.714 RESID 90 (S): N 117.362 117.362 116.581 0.781 RESID 90 (S): HA 4.590 4.590 4.760 -0.170 RESID 90 (S): C 175.741 175.741 176.067 -0.326 RESID 90 (S): CA 57.717 57.717 56.371 1.346 RESID 90 (S): CB 63.223 63.223 64.537 -1.314 RESID 90 (S): H 8.482 8.482 8.028 0.454 RESID 91 (V): N 120.466 120.466 119.644 0.822 RESID 91 (V): HA 4.047 4.047 3.917 0.130 RESID 91 (V): C 176.329 176.329 175.964 0.365 RESID 91 (V): CA 63.492 63.492 64.088 -0.596 RESID 91 (V): CB 32.568 32.568 31.488 1.080 RESID 91 (V): H 8.188 8.188 8.879 -0.691 RESID 92 (S): N 116.398 116.398 115.135 1.263 RESID 92 (S): HA 4.636 4.636 4.545 0.091 RESID 92 (S): C 174.159 174.159 174.709 -0.550 RESID 92 (S): CA 57.805 57.805 58.343 -0.538 RESID 92 (S): CB 63.046 63.046 63.749 -0.703 RESID 92 (S): H 8.370 8.370 7.707 0.663 RESID 93 (T): N 119.211 119.211 120.669 -1.458 RESID 93 (T): HA 4.484 4.484 4.667 -0.183 RESID 93 (T): CA 60.884 60.884 60.795 0.089 RESID 93 (T): CB 70.609 70.609 68.904 1.705 RESID 93 (T): H 7.416 7.416 7.550 -0.134 RESID 94 (P): HA 4.440 4.440 4.642 -0.202 RESID 94 (P): C 178.775 178.775 177.222 1.553 RESID 94 (P): CA 62.943 62.943 62.475 0.468 RESID 94 (P): CB 32.649 32.649 32.467 0.182 RESID 95 (I): N 124.174 124.174 123.125 1.049 RESID 95 (I): HA 3.949 3.949 3.857 0.092 RESID 95 (I): C 176.498 176.498 176.898 -0.400 RESID 95 (I): CA 63.904 63.904 62.097 1.807 RESID 95 (I): CB 38.182 38.182 38.135 0.047 RESID 95 (I): H 9.305 9.305 8.140 1.165 RESID 96 (S): N 116.920 116.920 116.314 0.606 RESID 96 (S): HA 4.029 4.029 4.074 -0.045 RESID 96 (S): C 176.574 176.574 176.454 0.120 RESID 96 (S): CA 61.356 61.356 62.394 -1.038 RESID 96 (S): CB 61.723 61.723 62.660 -0.937 RESID 96 (S): H 8.335 8.335 8.389 -0.054 RESID 97 (E): N 123.255 123.255 122.367 0.888 RESID 97 (E): HA 4.278 4.278 4.266 0.012 RESID 97 (E): C 179.716 179.716 179.117 0.599 RESID 97 (E): CA 58.792 58.792 58.842 -0.050 RESID 97 (E): CB 29.562 29.562 29.208 0.354 RESID 97 (E): H 7.376 7.376 7.759 -0.383 RESID 98 (V): N 121.137 121.137 120.616 0.521 RESID 98 (V): HA 3.802 3.802 3.697 0.105 RESID 98 (V): C 177.637 177.637 178.037 -0.400 RESID 98 (V): CA 65.824 65.824 66.393 -0.569 RESID 98 (V): CB 32.154 32.154 30.974 1.179 RESID 98 (V): H 7.387 7.387 7.914 -0.527 RESID 99 (Y): N 118.927 118.927 121.450 -2.523 RESID 99 (Y): HA 3.990 3.990 4.077 -0.087 RESID 99 (Y): C 176.081 176.081 176.878 -0.797 RESID 99 (Y): CA 62.223 62.223 61.905 0.318 RESID 99 (Y): CB 38.982 38.982 38.447 0.535 RESID 99 (Y): H 9.048 9.048 8.505 0.543 RESID 100 (E): N 113.894 113.894 117.111 -3.217 RESID 100 (E): HA 3.846 3.846 3.841 0.005 RESID 100 (E): C 177.989 177.989 178.660 -0.671 RESID 100 (E): CA 59.087 59.087 58.555 0.532 RESID 100 (E): CB 29.382 29.382 29.167 0.215 RESID 100 (E): H 7.422 7.422 8.162 -0.740 RESID 101 (S): N 108.991 108.991 114.123 -5.132 RESID 101 (S): HA 4.524 4.524 4.368 0.156 RESID 101 (S): C 176.628 176.628 175.172 1.456 RESID 101 (S): CA 60.349 60.349 60.369 -0.020 RESID 101 (S): CB 64.741 64.741 63.949 0.792 RESID 101 (S): H 7.424 7.424 7.804 -0.380 RESID 102 (E): N 116.533 116.533 119.528 -2.995 RESID 102 (E): HA 4.744 4.744 4.602 0.142 RESID 102 (E): C 176.774 176.774 175.194 1.580 RESID 102 (E): CA 55.581 55.581 55.675 -0.094 RESID 102 (E): CB 30.697 30.697 31.715 -1.018 RESID 102 (E): H 8.487 8.487 7.893 0.594 RESID 103 (K): N 118.370 118.370 119.727 -1.357 RESID 103 (K): HA 4.178 4.178 4.365 -0.187 RESID 103 (K): C 175.018 175.018 176.852 -1.834 RESID 103 (K): CA 57.329 57.329 56.380 0.949 RESID 103 (K): CB 32.186 32.186 32.009 0.177 RESID 103 (K): H 7.831 7.831 7.680 0.151 RESID 104 (D): N 123.500 123.500 122.903 0.597 RESID 104 (D): HA 4.755 4.755 4.625 0.130 RESID 104 (D): C 177.383 177.383 177.508 -0.125 RESID 104 (D): CA 53.846 53.846 53.896 -0.050 RESID 104 (D): CB 43.411 43.411 43.270 0.141 RESID 104 (D): H 9.041 9.041 8.503 0.538 RESID 105 (E): N 125.448 125.448 120.366 5.082 RESID 105 (E): HA 4.180 4.180 4.137 0.043 RESID 105 (E): C 177.519 177.519 177.429 0.090 RESID 105 (E): CA 59.529 59.529 58.823 0.706 RESID 105 (E): CB 30.044 30.044 29.792 0.252 RESID 105 (E): H 8.906 8.906 8.672 0.234 RESID 106 (D): N 118.824 118.824 118.094 0.730 RESID 106 (D): HA 4.179 4.179 4.526 -0.347 RESID 106 (D): C 176.223 176.223 176.815 -0.592 RESID 106 (D): CA 54.756 54.756 55.518 -0.762 RESID 106 (D): CB 39.999 39.999 41.715 -1.716 RESID 106 (D): H 10.036 10.036 8.585 1.451 RESID 107 (G): N 105.866 105.866 105.719 0.147 RESID 107 (G): C 175.136 175.136 173.998 1.138 RESID 107 (G): CA 45.222 45.222 45.100 0.122 RESID 107 (G): H 8.001 8.001 7.376 0.625 RESID 108 (F): N 123.820 123.820 120.070 3.750 RESID 108 (F): HA 4.662 4.662 4.699 -0.037 RESID 108 (F): C 174.899 174.899 174.885 0.014 RESID 108 (F): CA 60.238 60.238 58.290 1.948 RESID 108 (F): CB 40.365 40.365 40.336 0.029 RESID 108 (F): H 9.912 9.912 7.663 2.249 RESID 109 (L): N 120.130 120.130 123.576 -3.446 RESID 109 (L): HA 5.030 5.030 4.924 0.106 RESID 109 (L): C 173.916 173.916 174.802 -0.886 RESID 109 (L): CA 53.424 53.424 54.058 -0.634 RESID 109 (L): CB 45.203 45.203 44.030 1.173 RESID 109 (L): H 7.997 7.997 8.809 -0.812 RESID 110 (Y): N 126.579 126.579 126.792 -0.213 RESID 110 (Y): HA 5.003 5.003 4.608 0.395 RESID 110 (Y): C 176.671 176.671 175.175 1.496 RESID 110 (Y): CA 59.058 59.058 58.408 0.650 RESID 110 (Y): CB 39.556 39.556 39.977 -0.421 RESID 110 (Y): H 9.377 9.377 8.466 0.911 RESID 111 (M): N 119.240 119.240 120.225 -0.985 RESID 111 (M): HA 5.486 5.486 5.360 0.126 RESID 111 (M): C 175.695 175.695 174.495 1.200 RESID 111 (M): CA 54.124 54.124 54.550 -0.426 RESID 111 (M): CB 36.960 36.960 37.460 -0.500 RESID 111 (M): H 9.658 9.658 8.664 0.994 RESID 112 (V): N 119.865 119.865 116.377 3.488 RESID 112 (V): HA 5.963 5.963 5.369 0.594 RESID 112 (V): C 175.058 175.058 173.734 1.324 RESID 112 (V): CA 58.911 58.911 59.901 -0.990 RESID 112 (V): CB 36.051 36.051 35.635 0.416 RESID 112 (V): H 8.794 8.794 8.948 -0.154 RESID 113 (Y): N 119.664 119.664 119.551 0.113 RESID 113 (Y): HA 6.118 6.118 5.797 0.321 RESID 113 (Y): C 173.375 173.375 173.754 -0.379 RESID 113 (Y): CA 54.153 54.153 55.163 -1.010 RESID 113 (Y): CB 43.312 43.312 42.023 1.289 RESID 113 (Y): H 8.315 8.315 8.498 -0.183 RESID 114 (A): N 119.763 119.763 122.653 -2.890 RESID 114 (A): HA 4.800 4.800 5.065 -0.265 RESID 114 (A): C 176.216 176.216 175.201 1.015 RESID 114 (A): CA 51.132 51.132 51.862 -0.730 RESID 114 (A): CB 24.596 24.596 22.387 2.209 RESID 114 (A): H 8.465 8.465 8.998 -0.533 RESID 115 (S): N 114.763 114.763 115.910 -1.147 RESID 115 (S): HA 4.496 4.496 5.071 -0.575 RESID 115 (S): C 172.671 172.671 173.687 -1.016 RESID 115 (S): CA 58.651 58.651 57.291 1.360 RESID 115 (S): CB 63.526 63.526 62.292 1.234 RESID 115 (S): H 9.915 9.915 9.105 0.810 RESID 116 (Q): N 116.611 116.611 124.076 -7.465 RESID 116 (Q): HA 4.484 4.484 4.620 -0.136 RESID 116 (Q): C 172.733 172.733 174.068 -1.335 RESID 116 (Q): CA 53.926 53.926 56.011 -2.085 RESID 116 (Q): CB 32.358 32.358 30.919 1.440 RESID 116 (Q): H 7.219 7.219 8.250 -1.031 RESID 117 (E): N 117.623 117.623 122.606 -4.983 RESID 117 (E): HA 3.287 3.287 3.207 0.080 RESID 117 (E): C 175.168 175.168 176.197 -1.029 RESID 117 (E): CA 56.882 56.882 57.044 -0.162 RESID 117 (E): CB 30.522 30.522 29.552 0.970 RESID 117 (E): H 7.882 7.882 8.619 -0.737 RESID 118 (T): N 109.820 109.820 110.677 -0.857 RESID 118 (T): HA 4.066 4.066 4.450 -0.384 RESID 118 (T): C 172.355 172.355 174.725 -2.370 RESID 118 (T): CA 60.029 60.029 60.814 -0.785 RESID 118 (T): CB 70.480 70.480 69.065 1.415 RESID 118 (T): H 6.992 6.992 7.558 -0.566 N HA C CA CB H RESID 3 (M): -2.491 -0.230 1.232 0.395 -3.401 0.045 RESID 4 (G): -0.691 ----- 0.559 0.807 ----- -0.115 RESID 5 (K): -4.330 -0.133 1.710 0.919 2.228 -0.062 RESID 6 (T): -2.954 -0.039 -0.100 0.639 -0.901 0.377 RESID 7 (F): 4.850 -0.189 0.777 2.301 1.403 1.131 RESID 8 (K): -4.060 0.119 -2.922 2.082 2.486 1.992 RESID 9 (Q): -4.627 0.007 -0.132 -1.494 0.887 -0.166 RESID 10 (R): 2.207 0.066 2.629 0.054 0.891 0.235 RESID 11 (R): 1.036 0.074 ----- -0.929 0.001 -0.329 RESID 12 (T): -1.375 0.073 -1.068 -1.405 0.928 0.598 RESID 13 (F): 0.571 -0.209 -0.911 0.303 0.335 0.276 RESID 14 (E): -2.578 -0.070 0.953 0.630 0.325 0.142 RESID 15 (Q): 0.546 -0.111 -0.632 0.054 1.115 -0.722 RESID 16 (R): 1.165 0.186 -1.258 1.533 0.312 0.463 RESID 17 (V): -2.399 0.226 1.349 -0.916 1.029 0.106 RESID 18 (E): 1.122 0.353 -1.095 -1.497 0.145 -0.420 RESID 19 (D): 1.527 -0.012 1.220 0.030 0.459 0.601 RESID 20 (V): 1.850 -0.388 -1.654 0.275 0.334 -0.347 RESID 21 (R): 1.544 -0.233 1.369 1.130 0.721 0.079 RESID 22 (L): -3.495 0.049 0.884 -0.333 0.235 -0.020 RESID 23 (I): 2.299 0.386 0.477 -2.780 0.072 -0.277 RESID 24 (R): 2.507 -0.232 0.735 -0.807 -1.028 0.867 RESID 25 (E): -0.971 -0.104 -0.183 0.080 0.044 -0.268 RESID 26 (Q): 0.009 -0.143 -0.712 0.096 0.389 -0.274 RESID 27 (H): -1.914 -0.231 ----- 0.423 0.581 0.057 RESID 28 (P): ----- 0.065 ----- 0.602 0.592 ----- RESID 29 (T): -1.110 -0.137 -1.102 0.003 -0.620 -0.383 RESID 30 (K): -4.163 0.039 -0.358 -0.254 0.193 -0.317 RESID 31 (I): -1.893 -0.080 ----- -1.756 1.048 0.380 RESID 32 (P): ----- 0.171 -2.426 -0.694 0.667 ----- RESID 33 (V): 5.503 -0.218 -0.442 1.353 -0.334 0.598 RESID 34 (I): 5.248 0.054 0.493 -1.233 -2.257 -0.126 RESID 35 (I): -1.282 0.173 0.655 0.691 -0.740 0.041 RESID 36 (E): -3.729 0.004 -1.137 0.077 0.794 -0.066 RESID 37 (R): -4.435 -0.629 0.413 -0.158 1.031 0.096 RESID 38 (Y): 0.129 0.084 0.750 -0.827 -0.588 0.109 RESID 39 (K): 5.372 0.014 ----- 0.984 -0.260 0.535 RESID 40 (G): ----- ----- -0.501 0.682 ----- -1.306 RESID 41 (E): 1.604 -0.017 0.214 0.040 1.232 -0.087 RESID 42 (K): -1.510 0.223 0.464 -0.936 1.838 0.549 RESID 43 (Q): 0.068 0.137 1.002 0.566 0.730 -0.338 RESID 44 (L): -1.839 0.104 ----- 0.501 0.938 0.921 RESID 45 (P): ----- 0.147 -0.419 -0.283 0.224 ----- RESID 46 (V): -1.790 -0.563 -0.766 1.185 -0.287 0.299 RESID 47 (L): 3.105 -0.163 -1.301 0.155 1.006 -0.685 RESID 48 (D): 2.278 -0.245 -0.763 0.083 -1.262 0.248 RESID 49 (K): 3.580 0.087 -0.159 -1.763 2.037 -0.264 RESID 50 (T): -1.780 -0.033 -1.625 0.640 1.360 -0.183 RESID 51 (K): -3.260 0.063 -0.299 -1.561 -0.651 -0.470 RESID 52 (F): -0.117 0.533 -0.299 0.105 -0.071 0.474 RESID 53 (L): -0.624 -0.077 0.109 -0.765 0.593 0.558 RESID 54 (V): -0.024 -0.021 ----- 0.893 1.824 0.411 RESID 55 (P): ----- -0.300 -1.494 2.169 0.600 ----- RESID 56 (D): -1.055 -0.324 -1.592 -0.417 0.238 -0.006 RESID 57 (H): -1.678 0.205 1.286 -0.605 0.970 -0.565 RESID 58 (V): 6.380 -0.527 0.166 1.974 -1.397 0.061 RESID 59 (N): 4.764 0.069 0.292 0.192 -0.964 0.519 RESID 60 (M): -1.305 0.360 0.075 -2.861 -2.116 -0.109 RESID 61 (S): -0.866 0.020 0.358 -0.801 -0.340 -0.083 RESID 62 (E): 1.916 -0.076 -0.124 -0.237 0.315 0.318 RESID 63 (L): -1.019 -0.047 -0.888 -0.138 0.243 0.339 RESID 64 (I): -0.379 -0.235 -0.718 0.827 0.888 -0.155 RESID 65 (K): -2.594 -0.302 0.117 0.704 0.081 -0.447 RESID 66 (I): -0.124 -0.120 0.618 -0.280 0.769 -0.542 RESID 67 (I): 0.640 -0.116 -0.724 -1.283 -2.057 0.283 RESID 68 (R): 0.454 -0.813 -0.190 1.090 0.574 0.169 RESID 69 (R): -3.638 0.160 1.877 -0.528 -0.261 -0.726 RESID 70 (R): 6.118 -0.130 0.464 1.227 0.301 0.267 RESID 71 (L): -3.265 -0.063 -1.346 -0.442 0.785 -0.243 RESID 72 (Q): 1.337 -0.052 0.288 0.075 0.422 -0.051 RESID 73 (L): -1.483 0.085 1.768 -1.083 -0.404 0.173 RESID 74 (N): 2.420 0.005 1.348 -0.246 -0.497 0.627 RESID 75 (A): 1.930 -0.401 0.881 1.167 -0.778 0.310 RESID 76 (N): -4.169 -0.037 -0.122 -0.413 -0.025 -0.018 RESID 77 (Q): 2.462 -0.380 1.174 0.831 -0.459 0.006 RESID 78 (A): 7.826 -0.440 1.517 1.688 -1.569 0.052 RESID 79 (F): 0.600 -0.844 -0.538 2.898 -0.523 -0.240 RESID 80 (F): 7.625 -0.053 3.761 0.902 -0.731 -0.207 RESID 81 (L): -1.217 -0.317 -0.485 -0.530 0.902 -0.269 RESID 82 (L): -2.203 0.327 1.596 0.237 -0.808 0.126 RESID 83 (V): 1.525 -0.115 -0.470 -0.282 1.318 0.245 RESID 84 (N): -1.617 -0.092 0.303 0.238 0.749 0.132 RESID 85 (G): -2.537 ----- 0.508 0.863 ----- 0.381 RESID 86 (H): -1.662 0.402 -0.231 -0.155 0.018 -0.140 RESID 87 (S): -2.190 0.310 1.162 -0.064 1.904 0.175 RESID 88 (M): 3.453 0.107 0.447 -0.652 -0.489 1.262 RESID 89 (V): -0.519 0.112 0.439 1.189 -0.404 0.714 RESID 90 (S): 0.781 -0.170 -0.326 1.346 -1.314 0.454 RESID 91 (V): 0.822 0.130 0.365 -0.596 1.080 -0.691 RESID 92 (S): 1.263 0.091 -0.550 -0.538 -0.703 0.663 RESID 93 (T): -1.458 -0.183 ----- 0.089 1.705 -0.134 RESID 94 (P): ----- -0.202 1.553 0.468 0.182 ----- RESID 95 (I): 1.049 0.092 -0.400 1.807 0.047 1.165 RESID 96 (S): 0.606 -0.045 0.120 -1.038 -0.937 -0.054 RESID 97 (E): 0.888 0.012 0.599 -0.050 0.354 -0.383 RESID 98 (V): 0.521 0.105 -0.400 -0.569 1.179 -0.527 RESID 99 (Y): -2.523 -0.087 -0.797 0.318 0.535 0.543 RESID 100 (E): -3.217 0.005 -0.671 0.532 0.215 -0.740 RESID 101 (S): -5.132 0.156 1.456 -0.020 0.792 -0.380 RESID 102 (E): -2.995 0.142 1.580 -0.094 -1.018 0.594 RESID 103 (K): -1.357 -0.187 -1.834 0.949 0.177 0.151 RESID 104 (D): 0.597 0.130 -0.125 -0.050 0.141 0.538 RESID 105 (E): 5.082 0.043 0.090 0.706 0.252 0.234 RESID 106 (D): 0.730 -0.347 -0.592 -0.762 -1.716 1.451 RESID 107 (G): 0.147 ----- 1.138 0.122 ----- 0.625 RESID 108 (F): 3.750 -0.037 0.014 1.948 0.029 2.249 RESID 109 (L): -3.446 0.106 -0.886 -0.634 1.173 -0.812 RESID 110 (Y): -0.213 0.395 1.496 0.650 -0.421 0.911 RESID 111 (M): -0.985 0.126 1.200 -0.426 -0.500 0.994 RESID 112 (V): 3.488 0.594 1.324 -0.990 0.416 -0.154 RESID 113 (Y): 0.113 0.321 -0.379 -1.010 1.289 -0.183 RESID 114 (A): -2.890 -0.265 1.015 -0.730 2.209 -0.533 RESID 115 (S): -1.147 -0.575 -1.016 1.360 1.234 0.810 RESID 116 (Q): -7.465 -0.136 -1.335 -2.085 1.440 -1.031 RESID 117 (E): -4.983 0.080 -1.029 -0.162 0.970 -0.737 RESID 118 (T): -0.857 -0.384 -2.370 -0.785 1.415 -0.566 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 110 Average Difference: 0.129 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 121 Average Difference: 0.046 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 109 Average Difference: -0.071 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 117 Average Difference: -0.071 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 113 Average Difference: -0.219 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 111 Average Difference: -0.106 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.796 -0.460 RESID 2 (A): C 177.974 177.974 175.887 2.087 RESID 2 (A): CA 52.785 52.785 51.925 0.860 RESID 2 (A): CB 19.444 19.444 20.016 -0.572 RESID 3 (M): N 119.311 119.311 119.124 0.187 RESID 3 (M): HA 4.451 4.451 4.948 -0.497 RESID 3 (M): C 176.913 176.913 175.881 1.032 RESID 3 (M): CA 55.679 55.679 54.425 1.254 RESID 3 (M): CB 32.590 32.590 34.710 -2.120 RESID 3 (M): H 8.638 8.638 8.552 0.086 RESID 4 (G): N 110.281 110.281 108.890 1.391 RESID 4 (G): C 174.180 174.180 174.486 -0.306 RESID 4 (G): CA 45.495 45.495 45.171 0.324 RESID 4 (G): H 8.552 8.552 8.451 0.101 RESID 5 (K): N 120.818 120.818 126.101 -5.283 RESID 5 (K): HA 4.509 4.509 4.146 0.363 RESID 5 (K): C 177.605 177.605 176.706 0.899 RESID 5 (K): CA 56.134 56.134 55.575 0.559 RESID 5 (K): CB 34.813 34.813 31.969 2.844 RESID 5 (K): H 8.133 8.133 8.045 0.088 RESID 6 (T): N 114.781 114.781 117.674 -2.893 RESID 6 (T): HA 4.421 4.421 4.373 0.048 RESID 6 (T): C 175.524 175.524 175.858 -0.334 RESID 6 (T): CA 61.127 61.127 60.644 0.483 RESID 6 (T): CB 69.926 69.926 70.383 -0.457 RESID 6 (T): H 8.483 8.483 7.754 0.729 RESID 7 (F): N 125.552 125.552 121.593 3.959 RESID 7 (F): HA 4.005 4.005 4.194 -0.189 RESID 7 (F): C 177.397 177.397 176.569 0.828 RESID 7 (F): CA 63.393 63.393 60.642 2.751 RESID 7 (F): CB 39.567 39.567 38.174 1.393 RESID 7 (F): H 10.245 10.245 9.038 1.207 RESID 8 (K): N 114.053 114.053 117.064 -3.011 RESID 8 (K): HA 3.835 3.835 3.773 0.062 RESID 8 (K): C 175.520 175.520 178.266 -2.746 RESID 8 (K): CA 59.993 59.993 57.869 2.124 RESID 8 (K): CB 33.689 33.689 31.184 2.505 RESID 8 (K): H 8.775 8.775 6.532 2.244 RESID 9 (Q): N 113.516 113.516 119.058 -5.542 RESID 9 (Q): HA 4.149 4.149 4.106 0.043 RESID 9 (Q): C 177.615 177.615 177.478 0.137 RESID 9 (Q): CA 56.819 56.819 58.222 -1.403 RESID 9 (Q): CB 30.019 30.019 28.988 1.031 RESID 9 (Q): H 7.355 7.355 7.621 -0.266 RESID 10 (R): N 118.294 118.294 116.517 1.777 RESID 10 (R): HA 4.302 4.302 4.263 0.039 RESID 10 (R): C 179.380 179.380 177.271 2.109 RESID 10 (R): CA 57.268 57.268 57.000 0.268 RESID 10 (R): CB 31.642 31.642 30.517 1.125 RESID 10 (R): H 7.936 7.936 7.710 0.226 RESID 11 (R): N 121.137 121.137 118.530 2.607 RESID 11 (R): HA 4.680 4.680 4.826 -0.146 RESID 11 (R): CA 53.453 53.453 55.308 -1.855 RESID 11 (R): CB 32.938 32.938 33.031 -0.092 RESID 11 (R): H 7.390 7.390 7.394 -0.004 RESID 12 (T): N 116.819 116.819 119.806 -2.987 RESID 12 (T): HA 4.359 4.359 4.305 0.054 RESID 12 (T): C 174.989 174.989 175.650 -0.661 RESID 12 (T): CA 61.748 61.748 63.413 -1.665 RESID 12 (T): CB 71.068 71.068 70.129 0.939 RESID 12 (T): H 8.953 8.953 8.484 0.469 RESID 13 (F): N 123.200 123.200 123.411 -0.211 RESID 13 (F): HA 4.028 4.028 4.243 -0.215 RESID 13 (F): C 176.029 176.029 177.127 -1.098 RESID 13 (F): CA 62.864 62.864 62.606 0.258 RESID 13 (F): CB 39.560 39.560 39.387 0.173 RESID 13 (F): H 9.284 9.284 8.960 0.324 RESID 14 (E): N 115.414 115.414 118.318 -2.904 RESID 14 (E): HA 3.794 3.794 4.075 -0.281 RESID 14 (E): C 180.081 180.081 179.242 0.839 RESID 14 (E): CA 60.619 60.619 60.534 0.085 RESID 14 (E): CB 28.852 28.852 28.992 -0.140 RESID 14 (E): H 8.973 8.973 8.846 0.127 RESID 15 (Q): N 119.276 119.276 117.628 1.648 RESID 15 (Q): HA 4.000 4.000 4.103 -0.103 RESID 15 (Q): C 177.978 177.978 178.844 -0.866 RESID 15 (Q): CA 58.835 58.835 58.811 0.024 RESID 15 (Q): CB 29.370 29.370 28.567 0.803 RESID 15 (Q): H 7.756 7.756 7.823 -0.067 RESID 16 (R): N 121.336 121.336 120.774 0.562 RESID 16 (R): HA 4.270 4.270 4.165 0.105 RESID 16 (R): C 177.416 177.416 178.557 -1.141 RESID 16 (R): CA 61.375 61.375 60.026 1.349 RESID 16 (R): CB 30.605 30.605 30.204 0.401 RESID 16 (R): H 8.645 8.645 7.877 0.768 RESID 17 (V): N 117.630 117.630 121.188 -3.558 RESID 17 (V): HA 3.857 3.857 3.715 0.142 RESID 17 (V): C 179.748 179.748 177.555 2.193 RESID 17 (V): CA 65.726 65.726 65.575 0.151 RESID 17 (V): CB 32.194 32.194 31.566 0.628 RESID 17 (V): H 8.373 8.373 8.056 0.317 RESID 18 (E): N 120.864 120.864 119.187 1.677 RESID 18 (E): HA 4.302 4.302 3.967 0.335 RESID 18 (E): C 177.728 177.728 178.791 -1.063 RESID 18 (E): CA 58.486 58.486 59.871 -1.385 RESID 18 (E): CB 29.382 29.382 29.253 0.129 RESID 18 (E): H 7.368 7.368 8.203 -0.835 RESID 19 (D): N 121.425 121.425 120.635 0.790 RESID 19 (D): HA 4.434 4.434 4.472 -0.038 RESID 19 (D): C 179.978 179.978 178.404 1.574 RESID 19 (D): CA 57.422 57.422 57.316 0.106 RESID 19 (D): CB 41.287 41.287 41.267 0.020 RESID 19 (D): H 8.671 8.671 7.997 0.674 RESID 20 (V): N 119.730 119.730 120.972 -1.242 RESID 20 (V): HA 3.205 3.205 3.308 -0.103 RESID 20 (V): C 176.284 176.284 177.886 -1.602 RESID 20 (V): CA 66.315 66.315 66.227 0.088 RESID 20 (V): CB 31.107 31.107 31.474 -0.367 RESID 20 (V): H 7.999 7.999 8.264 -0.265 RESID 21 (R): N 121.455 121.455 119.355 2.100 RESID 21 (R): HA 3.814 3.814 3.986 -0.172 RESID 21 (R): C 180.120 180.120 178.486 1.634 RESID 21 (R): CA 59.830 59.830 58.937 0.893 RESID 21 (R): CB 29.946 29.946 29.108 0.838 RESID 21 (R): H 8.098 8.098 8.211 -0.113 RESID 22 (L): N 117.826 117.826 121.261 -3.435 RESID 22 (L): HA 4.049 4.049 4.047 0.002 RESID 22 (L): C 180.115 180.115 178.635 1.480 RESID 22 (L): CA 57.790 57.790 57.838 -0.048 RESID 22 (L): CB 42.142 42.142 41.449 0.693 RESID 22 (L): H 8.207 8.207 7.803 0.404 RESID 23 (I): N 121.450 121.450 120.433 1.017 RESID 23 (I): HA 4.013 4.013 3.960 0.053 RESID 23 (I): C 178.149 178.149 178.454 -0.305 RESID 23 (I): CA 62.171 62.171 64.487 -2.316 RESID 23 (I): CB 38.106 38.106 37.730 0.376 RESID 23 (I): H 8.105 8.105 8.499 -0.394 RESID 24 (R): N 121.139 121.139 118.588 2.551 RESID 24 (R): HA 3.987 3.987 4.179 -0.192 RESID 24 (R): C 178.702 178.702 178.917 -0.215 RESID 24 (R): CA 57.718 57.718 58.832 -1.114 RESID 24 (R): CB 28.769 28.769 29.646 -0.877 RESID 24 (R): H 8.601 8.601 8.442 0.159 RESID 25 (E): N 118.054 118.054 119.666 -1.612 RESID 25 (E): HA 4.026 4.026 4.107 -0.081 RESID 25 (E): C 178.492 178.492 178.158 0.334 RESID 25 (E): CA 58.780 58.780 58.419 0.361 RESID 25 (E): CB 30.001 30.001 29.677 0.324 RESID 25 (E): H 7.423 7.423 7.990 -0.567 RESID 26 (Q): N 116.350 116.350 117.346 -0.996 RESID 26 (Q): HA 3.936 3.936 4.024 -0.088 RESID 26 (Q): C 176.305 176.305 176.865 -0.560 RESID 26 (Q): CA 57.503 57.503 57.515 -0.012 RESID 26 (Q): CB 30.207 30.207 29.331 0.876 RESID 26 (Q): H 7.524 7.524 8.179 -0.655 RESID 27 (H): N 116.017 116.017 118.281 -2.264 RESID 27 (H): HA 4.930 4.930 5.107 -0.177 RESID 27 (H): CA 53.054 53.054 52.742 0.312 RESID 27 (H): CB 30.747 30.747 30.975 -0.228 RESID 27 (H): H 8.284 8.284 8.187 0.097 RESID 28 (P): HA 4.581 4.581 4.616 -0.035 RESID 28 (P): CA 64.919 64.919 64.366 0.553 RESID 28 (P): CB 32.455 32.455 32.305 0.150 RESID 29 (T): N 107.011 107.011 107.128 -0.117 RESID 29 (T): HA 4.599 4.599 4.322 0.277 RESID 29 (T): C 172.884 172.884 174.131 -1.247 RESID 29 (T): CA 60.810 60.810 61.611 -0.801 RESID 29 (T): CB 68.531 68.531 68.636 -0.105 RESID 29 (T): H 7.890 7.890 8.330 -0.440 RESID 30 (K): N 117.679 117.679 121.478 -3.799 RESID 30 (K): HA 4.858 4.858 4.950 -0.092 RESID 30 (K): C 174.310 174.310 175.098 -0.788 RESID 30 (K): CA 53.751 53.751 53.935 -0.184 RESID 30 (K): CB 35.804 35.804 35.272 0.532 RESID 30 (K): H 7.441 7.441 7.482 -0.041 RESID 31 (I): N 122.849 122.849 122.395 0.454 RESID 31 (I): HA 4.105 4.105 4.242 -0.137 RESID 31 (I): CA 54.801 54.801 58.034 -3.233 RESID 31 (I): CB 38.265 38.265 39.715 -1.450 RESID 31 (I): H 9.304 9.304 8.928 0.376 RESID 32 (P): HA 5.159 5.159 4.918 0.241 RESID 32 (P): C 174.164 174.164 176.115 -1.951 RESID 32 (P): CA 61.503 61.503 62.166 -0.663 RESID 32 (P): CB 31.145 31.145 30.625 0.520 RESID 33 (V): N 125.606 125.606 121.502 4.104 RESID 33 (V): HA 5.213 5.213 5.081 0.132 RESID 33 (V): C 173.654 173.654 173.890 -0.236 RESID 33 (V): CA 60.044 60.044 59.703 0.341 RESID 33 (V): CB 35.604 35.604 35.663 -0.060 RESID 33 (V): H 9.424 9.424 8.484 0.940 RESID 34 (I): N 128.241 128.241 125.714 2.527 RESID 34 (I): HA 4.833 4.833 4.698 0.135 RESID 34 (I): C 175.605 175.605 174.715 0.890 RESID 34 (I): CA 56.765 56.765 59.965 -3.200 RESID 34 (I): CB 36.799 36.799 39.180 -2.381 RESID 34 (I): H 8.721 8.721 8.860 -0.139 RESID 35 (I): N 125.650 125.650 128.304 -2.654 RESID 35 (I): HA 4.836 4.836 5.029 -0.193 RESID 35 (I): C 174.887 174.887 174.526 0.361 RESID 35 (I): CA 60.945 60.945 60.190 0.755 RESID 35 (I): CB 39.210 39.210 40.112 -0.902 RESID 35 (I): H 9.034 9.034 8.740 0.294 RESID 36 (E): N 122.657 122.657 125.293 -2.636 RESID 36 (E): HA 4.861 4.861 4.817 0.044 RESID 36 (E): C 173.848 173.848 174.191 -0.343 RESID 36 (E): CA 53.932 53.932 54.452 -0.520 RESID 36 (E): CB 35.282 35.282 34.484 0.798 RESID 36 (E): H 8.303 8.303 8.413 -0.110 RESID 37 (R): N 123.228 123.228 125.669 -2.441 RESID 37 (R): HA 2.726 2.726 3.327 -0.601 RESID 37 (R): C 176.359 176.359 175.999 0.360 RESID 37 (R): CA 56.359 56.359 56.332 0.027 RESID 37 (R): CB 31.341 31.341 30.488 0.852 RESID 37 (R): H 8.856 8.856 8.623 0.233 RESID 38 (Y): N 128.981 128.981 128.096 0.885 RESID 38 (Y): HA 4.352 4.352 4.201 0.151 RESID 38 (Y): C 177.316 177.316 176.396 0.920 RESID 38 (Y): CA 57.712 57.712 58.682 -0.970 RESID 38 (Y): CB 39.472 39.472 39.821 -0.349 RESID 38 (Y): H 8.628 8.628 8.546 0.082 RESID 39 (K): N 130.635 130.635 127.050 3.585 RESID 39 (K): HA 3.822 3.822 3.842 -0.020 RESID 39 (K): CA 58.887 58.887 58.130 0.757 RESID 39 (K): CB 31.771 31.771 31.980 -0.208 RESID 39 (K): H 8.594 8.594 8.363 0.231 RESID 40 (G): C 173.447 173.447 174.700 -1.253 RESID 40 (G): CA 44.663 44.663 44.273 0.390 RESID 40 (G): H 5.188 5.188 6.499 -1.311 RESID 41 (E): N 122.836 122.836 120.428 2.408 RESID 41 (E): HA 4.257 4.257 4.343 -0.086 RESID 41 (E): C 176.524 176.524 176.090 0.434 RESID 41 (E): CA 56.525 56.525 56.538 -0.013 RESID 41 (E): CB 30.985 30.985 30.200 0.785 RESID 41 (E): H 7.380 7.380 7.611 -0.231 RESID 42 (K): N 124.040 124.040 123.721 0.319 RESID 42 (K): HA 4.675 4.675 4.441 0.234 RESID 42 (K): C 177.538 177.538 177.589 -0.051 RESID 42 (K): CA 55.840 55.840 57.029 -1.189 RESID 42 (K): CB 34.979 34.979 33.955 1.024 RESID 42 (K): H 9.034 9.034 8.412 0.622 RESID 43 (Q): N 119.259 119.259 117.872 1.387 RESID 43 (Q): HA 4.542 4.542 4.239 0.303 RESID 43 (Q): C 177.336 177.336 176.353 0.983 RESID 43 (Q): CA 57.673 57.673 57.394 0.279 RESID 43 (Q): CB 30.782 30.782 29.564 1.218 RESID 43 (Q): H 8.435 8.435 8.281 0.154 RESID 44 (L): N 120.760 120.760 123.284 -2.524 RESID 44 (L): HA 4.695 4.695 4.785 -0.090 RESID 44 (L): CA 53.245 53.245 52.460 0.785 RESID 44 (L): CB 43.596 43.596 41.509 2.087 RESID 44 (L): H 9.126 9.126 8.356 0.770 RESID 45 (P): HA 4.717 4.717 4.522 0.195 RESID 45 (P): C 175.797 175.797 176.195 -0.398 RESID 45 (P): CA 62.111 62.111 62.213 -0.102 RESID 45 (P): CB 32.592 32.592 32.326 0.266 RESID 46 (V): N 119.052 119.052 119.869 -0.817 RESID 46 (V): HA 3.867 3.867 4.169 -0.302 RESID 46 (V): C 175.640 175.640 176.660 -1.020 RESID 46 (V): CA 62.944 62.944 62.127 0.817 RESID 46 (V): CB 32.799 32.799 32.710 0.089 RESID 46 (V): H 8.543 8.543 8.228 0.315 RESID 47 (L): N 130.203 130.203 127.377 2.826 RESID 47 (L): HA 4.309 4.309 4.445 -0.136 RESID 47 (L): C 176.198 176.198 177.602 -1.404 RESID 47 (L): CA 55.006 55.006 55.215 -0.208 RESID 47 (L): CB 43.832 43.832 43.022 0.810 RESID 47 (L): H 7.799 7.799 8.378 -0.579 RESID 48 (D): N 122.403 122.403 123.735 -1.332 RESID 48 (D): HA 4.263 4.263 4.519 -0.256 RESID 48 (D): C 175.294 175.294 175.727 -0.433 RESID 48 (D): CA 55.832 55.832 55.395 0.437 RESID 48 (D): CB 40.184 40.184 41.184 -1.000 RESID 48 (D): H 8.780 8.780 8.529 0.251 RESID 49 (K): N 119.569 119.569 118.968 0.601 RESID 49 (K): HA 4.585 4.585 4.543 0.042 RESID 49 (K): C 174.678 174.678 176.154 -1.476 RESID 49 (K): CA 53.652 53.652 55.045 -1.393 RESID 49 (K): CB 35.945 35.945 34.634 1.311 RESID 49 (K): H 7.280 7.280 7.622 -0.342 RESID 50 (T): N 110.862 110.862 114.385 -3.523 RESID 50 (T): HA 4.811 4.811 4.795 0.016 RESID 50 (T): C 172.425 172.425 174.122 -1.697 RESID 50 (T): CA 62.645 62.645 62.502 0.143 RESID 50 (T): CB 71.648 71.648 70.257 1.391 RESID 50 (T): H 8.042 8.042 8.079 -0.037 RESID 51 (K): N 120.008 120.008 123.462 -3.454 RESID 51 (K): HA 4.625 4.625 4.477 0.148 RESID 51 (K): C 175.082 175.082 175.416 -0.334 RESID 51 (K): CA 54.704 54.704 56.790 -2.086 RESID 51 (K): CB 32.376 32.376 32.846 -0.470 RESID 51 (K): H 7.119 7.119 7.813 -0.694 RESID 52 (F): N 122.640 122.640 122.407 0.233 RESID 52 (F): HA 5.337 5.337 4.730 0.607 RESID 52 (F): C 174.213 174.213 174.315 -0.102 RESID 52 (F): CA 56.611 56.611 56.491 0.120 RESID 52 (F): CB 43.140 43.140 42.914 0.226 RESID 52 (F): H 9.709 9.709 9.068 0.641 RESID 53 (L): N 122.157 122.157 123.879 -1.722 RESID 53 (L): HA 4.947 4.947 4.823 0.124 RESID 53 (L): C 175.769 175.769 175.450 0.319 RESID 53 (L): CA 52.957 52.957 53.952 -0.995 RESID 53 (L): CB 44.415 44.415 43.268 1.147 RESID 53 (L): H 8.959 8.959 8.392 0.567 RESID 54 (V): N 124.919 124.919 125.199 -0.280 RESID 54 (V): HA 4.559 4.559 4.496 0.063 RESID 54 (V): CA 59.130 59.130 57.984 1.146 RESID 54 (V): CB 34.968 34.968 33.555 1.413 RESID 54 (V): H 8.922 8.922 8.550 0.372 RESID 55 (P): HA 4.441 4.441 4.909 -0.468 RESID 55 (P): C 176.594 176.594 177.892 -1.298 RESID 55 (P): CA 64.315 64.315 62.008 2.307 RESID 55 (P): CB 32.665 32.665 32.404 0.261 RESID 56 (D): N 120.522 120.522 121.985 -1.463 RESID 56 (D): HA 3.862 3.862 4.219 -0.357 RESID 56 (D): C 175.809 175.809 176.373 -0.564 RESID 56 (D): CA 56.749 56.749 56.564 0.185 RESID 56 (D): CB 40.510 40.510 40.294 0.216 RESID 56 (D): H 8.347 8.347 8.325 0.022 RESID 57 (H): N 113.482 113.482 113.936 -0.454 RESID 57 (H): HA 4.720 4.720 4.655 0.065 RESID 57 (H): C 176.507 176.507 174.835 1.672 RESID 57 (H): CA 55.589 55.589 55.642 -0.053 RESID 57 (H): CB 30.643 30.643 30.088 0.555 RESID 57 (H): H 7.557 7.557 7.756 -0.199 RESID 58 (V): N 123.279 123.279 119.363 3.916 RESID 58 (V): HA 3.836 3.836 4.350 -0.514 RESID 58 (V): C 175.019 175.019 174.978 0.041 RESID 58 (V): CA 62.823 62.823 60.442 2.381 RESID 58 (V): CB 32.310 32.310 32.640 -0.330 RESID 58 (V): H 7.345 7.345 7.282 0.063 RESID 59 (N): N 123.781 123.781 123.522 0.259 RESID 59 (N): HA 5.126 5.126 4.777 0.349 RESID 59 (N): C 176.558 176.558 176.520 0.038 RESID 59 (N): CA 51.485 51.485 52.470 -0.985 RESID 59 (N): CB 40.107 40.107 39.568 0.539 RESID 59 (N): H 8.735 8.735 8.454 0.281 RESID 60 (M): N 117.453 117.453 117.670 -0.217 RESID 60 (M): HA 4.395 4.395 4.172 0.223 RESID 60 (M): C 178.144 178.144 178.262 -0.118 RESID 60 (M): CA 57.097 57.097 59.747 -2.650 RESID 60 (M): CB 30.140 30.140 32.112 -1.972 RESID 60 (M): H 8.227 8.227 8.470 -0.243 RESID 61 (S): N 114.216 114.216 114.952 -0.736 RESID 61 (S): HA 4.111 4.111 4.085 0.026 RESID 61 (S): C 177.335 177.335 176.730 0.605 RESID 61 (S): CA 61.590 61.590 62.105 -0.515 RESID 61 (S): CB 62.402 62.402 62.395 0.007 RESID 61 (S): H 8.464 8.464 8.597 -0.133 RESID 62 (E): N 123.004 123.004 120.864 2.140 RESID 62 (E): HA 4.047 4.047 4.093 -0.046 RESID 62 (E): C 178.686 178.686 178.801 -0.115 RESID 62 (E): CA 58.625 58.625 58.866 -0.241 RESID 62 (E): CB 29.654 29.654 29.357 0.297 RESID 62 (E): H 7.994 7.994 7.643 0.351 RESID 63 (L): N 120.818 120.818 121.763 -0.945 RESID 63 (L): HA 3.965 3.965 3.970 -0.005 RESID 63 (L): C 178.046 178.046 178.936 -0.890 RESID 63 (L): CA 57.920 57.920 57.946 -0.026 RESID 63 (L): CB 41.624 41.624 41.330 0.294 RESID 63 (L): H 8.130 8.130 7.771 0.359 RESID 64 (I): N 118.528 118.528 119.799 -1.271 RESID 64 (I): HA 3.369 3.369 3.581 -0.212 RESID 64 (I): C 177.127 177.127 177.759 -0.632 RESID 64 (I): CA 66.678 66.678 66.120 0.558 RESID 64 (I): CB 38.444 38.444 37.576 0.868 RESID 64 (I): H 8.488 8.488 8.561 -0.073 RESID 65 (K): N 118.336 118.336 120.629 -2.293 RESID 65 (K): HA 3.701 3.701 3.964 -0.263 RESID 65 (K): C 179.291 179.291 179.238 0.053 RESID 65 (K): CA 60.440 60.440 59.605 0.835 RESID 65 (K): CB 32.371 32.371 32.052 0.319 RESID 65 (K): H 7.347 7.347 7.803 -0.456 RESID 66 (I): N 120.171 120.171 120.542 -0.371 RESID 66 (I): HA 3.578 3.578 3.687 -0.109 RESID 66 (I): C 178.873 178.873 178.167 0.706 RESID 66 (I): CA 65.160 65.160 65.391 -0.231 RESID 66 (I): CB 38.633 38.633 37.847 0.786 RESID 66 (I): H 7.901 7.901 8.303 -0.402 RESID 67 (I): N 121.185 121.185 120.185 1.000 RESID 67 (I): HA 3.446 3.446 3.504 -0.058 RESID 67 (I): C 177.150 177.150 177.936 -0.786 RESID 67 (I): CA 62.806 62.806 64.483 -1.677 RESID 67 (I): CB 34.995 34.995 37.184 -2.189 RESID 67 (I): H 8.290 8.290 8.035 0.255 RESID 68 (R): N 119.173 119.173 118.556 0.617 RESID 68 (R): HA 2.931 2.931 3.782 -0.851 RESID 68 (R): C 178.496 178.496 178.729 -0.233 RESID 68 (R): CA 60.636 60.636 59.488 1.148 RESID 68 (R): CB 30.440 30.440 29.749 0.691 RESID 68 (R): H 8.438 8.438 8.349 0.089 RESID 69 (R): N 116.511 116.511 120.380 -3.869 RESID 69 (R): HA 4.134 4.134 4.002 0.132 RESID 69 (R): C 180.262 180.262 179.059 1.203 RESID 69 (R): CA 58.707 58.707 59.451 -0.744 RESID 69 (R): CB 29.953 29.953 30.154 -0.201 RESID 69 (R): H 7.497 7.497 8.294 -0.797 RESID 70 (R): N 123.297 123.297 119.581 3.716 RESID 70 (R): HA 4.016 4.016 4.092 -0.076 RESID 70 (R): C 178.700 178.700 178.292 0.408 RESID 70 (R): CA 59.460 59.460 58.720 0.740 RESID 70 (R): CB 30.312 30.312 29.730 0.582 RESID 70 (R): H 8.075 8.075 7.901 0.174 RESID 71 (L): N 116.829 116.829 118.967 -2.138 RESID 71 (L): HA 4.065 4.065 4.259 -0.194 RESID 71 (L): C 174.956 174.956 175.859 -0.903 RESID 71 (L): CA 55.126 55.126 54.738 0.388 RESID 71 (L): CB 43.246 43.246 42.385 0.862 RESID 71 (L): H 7.719 7.719 7.936 -0.217 RESID 72 (Q): N 114.991 114.991 115.829 -0.838 RESID 72 (Q): HA 3.836 3.836 3.876 -0.040 RESID 72 (Q): C 175.683 175.683 175.231 0.452 RESID 72 (Q): CA 56.325 56.325 56.295 0.030 RESID 72 (Q): CB 26.004 26.004 25.640 0.364 RESID 72 (Q): H 7.744 7.744 7.418 0.326 RESID 73 (L): N 115.045 115.045 119.194 -4.149 RESID 73 (L): HA 4.236 4.236 4.017 0.219 RESID 73 (L): C 178.762 178.762 177.240 1.522 RESID 73 (L): CA 54.386 54.386 55.333 -0.947 RESID 73 (L): CB 42.091 42.091 41.534 0.557 RESID 73 (L): H 7.500 7.500 7.632 -0.132 RESID 74 (N): N 121.700 121.700 122.485 -0.785 RESID 74 (N): HA 4.690 4.690 4.605 0.085 RESID 74 (N): C 176.617 176.617 175.387 1.230 RESID 74 (N): CA 52.685 52.685 53.494 -0.809 RESID 74 (N): CB 39.598 39.598 39.602 -0.004 RESID 74 (N): H 9.045 9.045 8.399 0.646 RESID 75 (A): N 123.952 123.952 121.323 2.629 RESID 75 (A): HA 3.964 3.964 4.368 -0.404 RESID 75 (A): C 178.131 178.131 177.306 0.825 RESID 75 (A): CA 54.868 54.868 53.637 1.231 RESID 75 (A): CB 18.718 18.718 19.450 -0.732 RESID 75 (A): H 8.784 8.784 8.463 0.321 RESID 76 (N): N 112.295 112.295 115.570 -3.275 RESID 76 (N): HA 4.580 4.580 4.639 -0.059 RESID 76 (N): C 175.448 175.448 175.370 0.078 RESID 76 (N): CA 53.214 53.214 53.505 -0.291 RESID 76 (N): CB 38.320 38.320 38.465 -0.145 RESID 76 (N): H 8.391 8.391 8.312 0.079 RESID 77 (Q): N 120.577 120.577 118.904 1.673 RESID 77 (Q): HA 4.273 4.273 4.510 -0.237 RESID 77 (Q): C 175.045 175.045 174.110 0.935 RESID 77 (Q): CA 55.805 55.805 54.897 0.908 RESID 77 (Q): CB 30.157 30.157 30.160 -0.003 RESID 77 (Q): H 7.552 7.552 7.687 -0.135 RESID 78 (A): N 130.670 130.670 125.302 5.368 RESID 78 (A): HA 4.171 4.171 4.491 -0.320 RESID 78 (A): C 176.512 176.512 175.746 0.766 RESID 78 (A): CA 52.842 52.842 51.414 1.428 RESID 78 (A): CB 20.060 20.060 20.806 -0.746 RESID 78 (A): H 8.799 8.799 8.366 0.433 RESID 79 (F): N 119.325 119.325 116.982 2.343 RESID 79 (F): HA 4.434 4.434 4.798 -0.364 RESID 79 (F): C 171.726 171.726 172.818 -1.092 RESID 79 (F): CA 59.145 59.145 55.691 3.454 RESID 79 (F): CB 42.171 42.171 41.078 1.093 RESID 79 (F): H 7.664 7.664 8.049 -0.385 RESID 80 (F): N 126.314 126.314 117.548 8.766 RESID 80 (F): HA 4.392 4.392 4.336 0.056 RESID 80 (F): C 177.169 177.169 173.129 4.040 RESID 80 (F): CA 56.653 56.653 56.389 0.264 RESID 80 (F): CB 41.933 41.933 43.021 -1.088 RESID 80 (F): H 8.508 8.508 8.939 -0.431 RESID 81 (L): N 121.426 121.426 122.908 -1.482 RESID 81 (L): HA 4.851 4.851 5.112 -0.261 RESID 81 (L): C 174.488 174.488 175.089 -0.601 RESID 81 (L): CA 53.197 53.197 54.074 -0.877 RESID 81 (L): CB 45.100 45.100 44.010 1.090 RESID 81 (L): H 8.229 8.229 8.349 -0.120 RESID 82 (L): N 125.155 125.155 126.987 -1.832 RESID 82 (L): HA 4.833 4.833 4.595 0.238 RESID 82 (L): C 177.166 177.166 175.334 1.832 RESID 82 (L): CA 54.197 54.197 53.567 0.630 RESID 82 (L): CB 43.442 43.442 44.592 -1.150 RESID 82 (L): H 9.400 9.400 9.023 0.377 RESID 83 (V): N 123.886 123.886 122.054 1.832 RESID 83 (V): HA 4.379 4.379 4.375 0.004 RESID 83 (V): C 175.810 175.810 176.938 -1.128 RESID 83 (V): CA 61.677 61.677 62.192 -0.515 RESID 83 (V): CB 33.758 33.758 31.611 2.147 RESID 83 (V): H 8.721 8.721 8.244 0.477 RESID 84 (N): N 126.474 126.474 127.833 -1.359 RESID 84 (N): HA 4.396 4.396 4.513 -0.117 RESID 84 (N): C 175.164 175.164 175.188 -0.024 RESID 84 (N): CA 54.738 54.738 55.194 -0.457 RESID 84 (N): CB 37.950 37.950 38.197 -0.247 RESID 84 (N): H 9.707 9.707 9.577 0.130 RESID 85 (G): N 101.296 101.296 105.165 -3.869 RESID 85 (G): C 173.680 173.680 172.806 0.874 RESID 85 (G): CA 45.603 45.603 45.159 0.444 RESID 85 (G): H 8.644 8.644 8.521 0.123 RESID 86 (H): N 117.238 117.238 114.830 2.408 RESID 86 (H): HA 5.017 5.017 4.960 0.057 RESID 86 (H): C 173.841 173.841 173.400 0.441 RESID 86 (H): CA 53.796 53.796 53.234 0.562 RESID 86 (H): CB 31.280 31.280 32.669 -1.389 RESID 86 (H): H 7.918 7.918 8.178 -0.260 RESID 87 (S): N 118.179 118.179 119.053 -0.874 RESID 87 (S): HA 4.699 4.699 4.577 0.122 RESID 87 (S): C 175.904 175.904 174.400 1.504 RESID 87 (S): CA 58.271 58.271 57.625 0.646 RESID 87 (S): CB 63.735 63.735 62.525 1.210 RESID 87 (S): H 8.977 8.977 8.867 0.110 RESID 88 (M): N 125.472 125.472 122.544 2.928 RESID 88 (M): HA 4.830 4.830 4.661 0.169 RESID 88 (M): C 176.419 176.419 175.591 0.828 RESID 88 (M): CA 54.899 54.899 56.176 -1.278 RESID 88 (M): CB 33.336 33.336 33.427 -0.091 RESID 88 (M): H 9.184 9.184 7.778 1.406 RESID 89 (V): N 120.747 120.747 121.519 -0.772 RESID 89 (V): HA 4.232 4.232 4.316 -0.084 RESID 89 (V): C 175.958 175.958 176.209 -0.251 RESID 89 (V): CA 63.154 63.154 60.727 2.427 RESID 89 (V): CB 31.878 31.878 33.671 -1.793 RESID 89 (V): H 8.233 8.233 7.386 0.847 RESID 90 (S): N 117.362 117.362 118.501 -1.139 RESID 90 (S): HA 4.590 4.590 4.398 0.192 RESID 90 (S): C 175.741 175.741 175.624 0.117 RESID 90 (S): CA 57.717 57.717 58.524 -0.807 RESID 90 (S): CB 63.223 63.223 63.507 -0.284 RESID 90 (S): H 8.482 8.482 8.490 -0.008 RESID 91 (V): N 120.466 120.466 115.432 5.034 RESID 91 (V): HA 4.047 4.047 4.286 -0.239 RESID 91 (V): C 176.329 176.329 175.023 1.306 RESID 91 (V): CA 63.492 63.492 63.375 0.117 RESID 91 (V): CB 32.568 32.568 31.802 0.766 RESID 91 (V): H 8.188 8.188 8.410 -0.222 RESID 92 (S): N 116.398 116.398 113.358 3.040 RESID 92 (S): HA 4.636 4.636 4.701 -0.065 RESID 92 (S): C 174.159 174.159 174.467 -0.308 RESID 92 (S): CA 57.805 57.805 57.145 0.659 RESID 92 (S): CB 63.046 63.046 63.921 -0.875 RESID 92 (S): H 8.370 8.370 7.898 0.472 RESID 93 (T): N 119.211 119.211 119.550 -0.339 RESID 93 (T): HA 4.484 4.484 4.628 -0.144 RESID 93 (T): CA 60.884 60.884 61.061 -0.177 RESID 93 (T): CB 70.609 70.609 68.987 1.622 RESID 93 (T): H 7.416 7.416 7.786 -0.370 RESID 94 (P): HA 4.440 4.440 4.701 -0.261 RESID 94 (P): C 178.775 178.775 177.200 1.575 RESID 94 (P): CA 62.943 62.943 62.099 0.844 RESID 94 (P): CB 32.649 32.649 32.990 -0.341 RESID 95 (I): N 124.174 124.174 121.281 2.893 RESID 95 (I): HA 3.949 3.949 3.818 0.131 RESID 95 (I): C 176.498 176.498 176.840 -0.342 RESID 95 (I): CA 63.904 63.904 63.362 0.542 RESID 95 (I): CB 38.182 38.182 38.247 -0.065 RESID 95 (I): H 9.305 9.305 8.511 0.794 RESID 96 (S): N 116.920 116.920 116.405 0.515 RESID 96 (S): HA 4.029 4.029 4.079 -0.050 RESID 96 (S): C 176.574 176.574 176.223 0.351 RESID 96 (S): CA 61.356 61.356 62.044 -0.688 RESID 96 (S): CB 61.723 61.723 62.443 -0.720 RESID 96 (S): H 8.335 8.335 8.646 -0.311 RESID 97 (E): N 123.255 123.255 122.623 0.632 RESID 97 (E): HA 4.278 4.278 4.187 0.091 RESID 97 (E): C 179.716 179.716 178.803 0.913 RESID 97 (E): CA 58.792 58.792 58.737 0.055 RESID 97 (E): CB 29.562 29.562 29.191 0.371 RESID 97 (E): H 7.376 7.376 7.899 -0.523 RESID 98 (V): N 121.137 121.137 120.534 0.603 RESID 98 (V): HA 3.802 3.802 3.678 0.124 RESID 98 (V): C 177.637 177.637 177.919 -0.282 RESID 98 (V): CA 65.824 65.824 66.610 -0.786 RESID 98 (V): CB 32.154 32.154 31.182 0.972 RESID 98 (V): H 7.387 7.387 7.829 -0.442 RESID 99 (Y): N 118.927 118.927 122.075 -3.148 RESID 99 (Y): HA 3.990 3.990 4.042 -0.052 RESID 99 (Y): C 176.081 176.081 176.811 -0.730 RESID 99 (Y): CA 62.223 62.223 62.002 0.221 RESID 99 (Y): CB 38.982 38.982 38.530 0.452 RESID 99 (Y): H 9.048 9.048 8.350 0.698 RESID 100 (E): N 113.894 113.894 116.183 -2.289 RESID 100 (E): HA 3.846 3.846 3.775 0.071 RESID 100 (E): C 177.989 177.989 178.268 -0.279 RESID 100 (E): CA 59.087 59.087 58.365 0.722 RESID 100 (E): CB 29.382 29.382 28.935 0.447 RESID 100 (E): H 7.422 7.422 8.077 -0.655 RESID 101 (S): N 108.991 108.991 114.036 -5.045 RESID 101 (S): HA 4.524 4.524 4.384 0.140 RESID 101 (S): C 176.628 176.628 175.918 0.710 RESID 101 (S): CA 60.349 60.349 59.956 0.392 RESID 101 (S): CB 64.741 64.741 63.960 0.781 RESID 101 (S): H 7.424 7.424 7.777 -0.353 RESID 102 (E): N 116.533 116.533 119.194 -2.661 RESID 102 (E): HA 4.744 4.744 4.604 0.140 RESID 102 (E): C 176.774 176.774 176.057 0.717 RESID 102 (E): CA 55.581 55.581 54.847 0.734 RESID 102 (E): CB 30.697 30.697 30.818 -0.121 RESID 102 (E): H 8.487 8.487 8.178 0.309 RESID 103 (K): N 118.370 118.370 119.375 -1.005 RESID 103 (K): HA 4.178 4.178 3.951 0.227 RESID 103 (K): C 175.018 175.018 176.607 -1.589 RESID 103 (K): CA 57.329 57.329 56.661 0.668 RESID 103 (K): CB 32.186 32.186 31.521 0.665 RESID 103 (K): H 7.831 7.831 7.567 0.264 RESID 104 (D): N 123.500 123.500 125.744 -2.244 RESID 104 (D): HA 4.755 4.755 4.681 0.074 RESID 104 (D): C 177.383 177.383 177.690 -0.307 RESID 104 (D): CA 53.846 53.846 54.418 -0.572 RESID 104 (D): CB 43.411 43.411 42.427 0.984 RESID 104 (D): H 9.041 9.041 8.421 0.620 RESID 105 (E): N 125.448 125.448 120.647 4.801 RESID 105 (E): HA 4.180 4.180 4.117 0.063 RESID 105 (E): C 177.519 177.519 176.624 0.895 RESID 105 (E): CA 59.529 59.529 58.922 0.607 RESID 105 (E): CB 30.044 30.044 29.770 0.275 RESID 105 (E): H 8.906 8.906 8.891 0.015 RESID 106 (D): N 118.824 118.824 116.977 1.847 RESID 106 (D): HA 4.179 4.179 4.362 -0.183 RESID 106 (D): C 176.223 176.223 176.324 -0.101 RESID 106 (D): CA 54.756 54.756 55.272 -0.516 RESID 106 (D): CB 39.999 39.999 41.018 -1.019 RESID 106 (D): H 10.036 10.036 8.308 1.728 RESID 107 (G): N 105.866 105.866 105.396 0.470 RESID 107 (G): C 175.136 175.136 173.566 1.570 RESID 107 (G): CA 45.222 45.222 45.110 0.112 RESID 107 (G): H 8.001 8.001 8.060 -0.059 RESID 108 (F): N 123.820 123.820 119.149 4.671 RESID 108 (F): HA 4.662 4.662 5.255 -0.593 RESID 108 (F): C 174.899 174.899 174.796 0.103 RESID 108 (F): CA 60.238 60.238 57.774 2.464 RESID 108 (F): CB 40.365 40.365 40.995 -0.630 RESID 108 (F): H 9.912 9.912 7.856 2.055 RESID 109 (L): N 120.130 120.130 120.440 -0.310 RESID 109 (L): HA 5.030 5.030 5.065 -0.035 RESID 109 (L): C 173.916 173.916 174.828 -0.912 RESID 109 (L): CA 53.424 53.424 53.598 -0.174 RESID 109 (L): CB 45.203 45.203 45.360 -0.157 RESID 109 (L): H 7.997 7.997 8.688 -0.691 RESID 110 (Y): N 126.579 126.579 126.301 0.278 RESID 110 (Y): HA 5.003 5.003 4.801 0.202 RESID 110 (Y): C 176.671 176.671 175.542 1.129 RESID 110 (Y): CA 59.058 59.058 57.907 1.151 RESID 110 (Y): CB 39.556 39.556 39.257 0.299 RESID 110 (Y): H 9.377 9.377 9.103 0.274 RESID 111 (M): N 119.240 119.240 123.224 -3.984 RESID 111 (M): HA 5.486 5.486 5.131 0.355 RESID 111 (M): C 175.695 175.695 174.478 1.217 RESID 111 (M): CA 54.124 54.124 54.961 -0.837 RESID 111 (M): CB 36.960 36.960 36.908 0.052 RESID 111 (M): H 9.658 9.658 9.151 0.507 RESID 112 (V): N 119.865 119.865 121.475 -1.610 RESID 112 (V): HA 5.963 5.963 5.395 0.568 RESID 112 (V): C 175.058 175.058 174.708 0.350 RESID 112 (V): CA 58.911 58.911 60.233 -1.321 RESID 112 (V): CB 36.051 36.051 34.950 1.101 RESID 112 (V): H 8.794 8.794 9.175 -0.381 RESID 113 (Y): N 119.664 119.664 122.313 -2.649 RESID 113 (Y): HA 6.118 6.118 5.675 0.443 RESID 113 (Y): C 173.375 173.375 173.704 -0.329 RESID 113 (Y): CA 54.153 54.153 55.053 -0.901 RESID 113 (Y): CB 43.312 43.312 41.714 1.598 RESID 113 (Y): H 8.315 8.315 8.609 -0.294 RESID 114 (A): N 119.763 119.763 123.933 -4.170 RESID 114 (A): HA 4.800 4.800 4.994 -0.194 RESID 114 (A): C 176.216 176.216 175.258 0.958 RESID 114 (A): CA 51.132 51.132 51.728 -0.596 RESID 114 (A): CB 24.596 24.596 22.483 2.113 RESID 114 (A): H 8.465 8.465 8.943 -0.478 RESID 115 (S): N 114.763 114.763 115.871 -1.108 RESID 115 (S): HA 4.496 4.496 4.920 -0.424 RESID 115 (S): C 172.671 172.671 173.705 -1.034 RESID 115 (S): CA 58.651 58.651 57.320 1.331 RESID 115 (S): CB 63.526 63.526 61.357 2.169 RESID 115 (S): H 9.915 9.915 9.002 0.913 RESID 116 (Q): N 116.611 116.611 123.448 -6.837 RESID 116 (Q): HA 4.484 4.484 4.425 0.059 RESID 116 (Q): C 172.733 172.733 173.647 -0.914 RESID 116 (Q): CA 53.926 53.926 55.829 -1.903 RESID 116 (Q): CB 32.358 32.358 31.280 1.078 RESID 116 (Q): H 7.219 7.219 7.833 -0.614 RESID 117 (E): N 117.623 117.623 120.281 -2.658 RESID 117 (E): HA 3.287 3.287 3.263 0.024 RESID 117 (E): C 175.168 175.168 175.574 -0.406 RESID 117 (E): CA 56.882 56.882 56.834 0.048 RESID 117 (E): CB 30.522 30.522 29.386 1.136 RESID 117 (E): H 7.882 7.882 8.272 -0.390 RESID 118 (T): N 109.820 109.820 111.226 -1.406 RESID 118 (T): HA 4.066 4.066 4.325 -0.259 RESID 118 (T): C 172.355 172.355 173.753 -1.398 RESID 118 (T): CA 60.029 60.029 60.867 -0.839 RESID 118 (T): CB 70.480 70.480 69.323 1.157 RESID 118 (T): H 6.992 6.992 7.296 -0.304 N HA C CA CB H RESID 3 (M): 0.187 -0.497 1.032 1.254 -2.120 0.086 RESID 4 (G): 1.391 ----- -0.306 0.324 ----- 0.101 RESID 5 (K): -5.283 0.363 0.899 0.559 2.844 0.088 RESID 6 (T): -2.893 0.048 -0.334 0.483 -0.457 0.729 RESID 7 (F): 3.959 -0.189 0.828 2.751 1.393 1.207 RESID 8 (K): -3.011 0.062 -2.746 2.124 2.505 2.244 RESID 9 (Q): -5.542 0.043 0.137 -1.403 1.031 -0.266 RESID 10 (R): 1.777 0.039 2.109 0.268 1.125 0.226 RESID 11 (R): 2.607 -0.146 ----- -1.855 -0.092 -0.004 RESID 12 (T): -2.987 0.054 -0.661 -1.665 0.939 0.469 RESID 13 (F): -0.211 -0.215 -1.098 0.258 0.173 0.324 RESID 14 (E): -2.904 -0.281 0.839 0.085 -0.140 0.127 RESID 15 (Q): 1.648 -0.103 -0.866 0.024 0.803 -0.067 RESID 16 (R): 0.562 0.105 -1.141 1.349 0.401 0.768 RESID 17 (V): -3.558 0.142 2.193 0.151 0.628 0.317 RESID 18 (E): 1.677 0.335 -1.063 -1.385 0.129 -0.835 RESID 19 (D): 0.790 -0.038 1.574 0.106 0.020 0.674 RESID 20 (V): -1.242 -0.103 -1.602 0.088 -0.367 -0.265 RESID 21 (R): 2.100 -0.172 1.634 0.893 0.838 -0.113 RESID 22 (L): -3.435 0.002 1.480 -0.048 0.693 0.404 RESID 23 (I): 1.017 0.053 -0.305 -2.316 0.376 -0.394 RESID 24 (R): 2.551 -0.192 -0.215 -1.114 -0.877 0.159 RESID 25 (E): -1.612 -0.081 0.334 0.361 0.324 -0.567 RESID 26 (Q): -0.996 -0.088 -0.560 -0.012 0.876 -0.655 RESID 27 (H): -2.264 -0.177 ----- 0.312 -0.228 0.097 RESID 28 (P): ----- -0.035 ----- 0.553 0.150 ----- RESID 29 (T): -0.117 0.277 -1.247 -0.801 -0.105 -0.440 RESID 30 (K): -3.799 -0.092 -0.788 -0.184 0.532 -0.041 RESID 31 (I): 0.454 -0.137 ----- -3.233 -1.450 0.376 RESID 32 (P): ----- 0.241 -1.951 -0.663 0.520 ----- RESID 33 (V): 4.104 0.132 -0.236 0.341 -0.060 0.940 RESID 34 (I): 2.527 0.135 0.890 -3.200 -2.381 -0.139 RESID 35 (I): -2.654 -0.193 0.361 0.755 -0.902 0.294 RESID 36 (E): -2.636 0.044 -0.343 -0.520 0.798 -0.110 RESID 37 (R): -2.441 -0.601 0.360 0.027 0.852 0.233 RESID 38 (Y): 0.885 0.151 0.920 -0.970 -0.349 0.082 RESID 39 (K): 3.585 -0.020 ----- 0.757 -0.208 0.231 RESID 40 (G): ----- ----- -1.253 0.390 ----- -1.311 RESID 41 (E): 2.408 -0.086 0.434 -0.013 0.785 -0.231 RESID 42 (K): 0.319 0.234 -0.051 -1.189 1.024 0.622 RESID 43 (Q): 1.387 0.303 0.983 0.279 1.218 0.154 RESID 44 (L): -2.524 -0.090 ----- 0.785 2.087 0.770 RESID 45 (P): ----- 0.195 -0.398 -0.102 0.266 ----- RESID 46 (V): -0.817 -0.302 -1.020 0.817 0.089 0.315 RESID 47 (L): 2.826 -0.136 -1.404 -0.208 0.810 -0.579 RESID 48 (D): -1.332 -0.256 -0.433 0.437 -1.000 0.251 RESID 49 (K): 0.601 0.042 -1.476 -1.393 1.311 -0.342 RESID 50 (T): -3.523 0.016 -1.697 0.143 1.391 -0.037 RESID 51 (K): -3.454 0.148 -0.334 -2.086 -0.470 -0.694 RESID 52 (F): 0.233 0.607 -0.102 0.120 0.226 0.641 RESID 53 (L): -1.722 0.124 0.319 -0.995 1.147 0.567 RESID 54 (V): -0.280 0.063 ----- 1.146 1.413 0.372 RESID 55 (P): ----- -0.468 -1.298 2.307 0.261 ----- RESID 56 (D): -1.463 -0.357 -0.564 0.185 0.216 0.022 RESID 57 (H): -0.454 0.065 1.672 -0.053 0.555 -0.199 RESID 58 (V): 3.916 -0.514 0.041 2.381 -0.330 0.063 RESID 59 (N): 0.259 0.349 0.038 -0.985 0.539 0.281 RESID 60 (M): -0.217 0.223 -0.118 -2.650 -1.972 -0.243 RESID 61 (S): -0.736 0.026 0.605 -0.515 0.007 -0.133 RESID 62 (E): 2.140 -0.046 -0.115 -0.241 0.297 0.351 RESID 63 (L): -0.945 -0.005 -0.890 -0.026 0.294 0.359 RESID 64 (I): -1.271 -0.212 -0.632 0.558 0.868 -0.073 RESID 65 (K): -2.293 -0.263 0.053 0.835 0.319 -0.456 RESID 66 (I): -0.371 -0.109 0.706 -0.231 0.786 -0.402 RESID 67 (I): 1.000 -0.058 -0.786 -1.677 -2.189 0.255 RESID 68 (R): 0.617 -0.851 -0.233 1.148 0.691 0.089 RESID 69 (R): -3.869 0.132 1.203 -0.744 -0.201 -0.797 RESID 70 (R): 3.716 -0.076 0.408 0.740 0.582 0.174 RESID 71 (L): -2.138 -0.194 -0.903 0.388 0.862 -0.217 RESID 72 (Q): -0.838 -0.040 0.452 0.030 0.364 0.326 RESID 73 (L): -4.149 0.219 1.522 -0.947 0.557 -0.132 RESID 74 (N): -0.785 0.085 1.230 -0.809 -0.004 0.646 RESID 75 (A): 2.629 -0.404 0.825 1.231 -0.732 0.321 RESID 76 (N): -3.275 -0.059 0.078 -0.291 -0.145 0.079 RESID 77 (Q): 1.673 -0.237 0.935 0.908 -0.003 -0.135 RESID 78 (A): 5.368 -0.320 0.766 1.428 -0.746 0.433 RESID 79 (F): 2.343 -0.364 -1.092 3.454 1.093 -0.385 RESID 80 (F): 8.766 0.056 4.040 0.264 -1.088 -0.431 RESID 81 (L): -1.482 -0.261 -0.601 -0.877 1.090 -0.120 RESID 82 (L): -1.832 0.238 1.832 0.630 -1.150 0.377 RESID 83 (V): 1.832 0.004 -1.128 -0.515 2.147 0.477 RESID 84 (N): -1.359 -0.117 -0.024 -0.457 -0.247 0.130 RESID 85 (G): -3.869 ----- 0.874 0.444 ----- 0.123 RESID 86 (H): 2.408 0.057 0.441 0.562 -1.389 -0.260 RESID 87 (S): -0.874 0.122 1.504 0.646 1.210 0.110 RESID 88 (M): 2.928 0.169 0.828 -1.278 -0.091 1.406 RESID 89 (V): -0.772 -0.084 -0.251 2.427 -1.793 0.847 RESID 90 (S): -1.139 0.192 0.117 -0.807 -0.284 -0.008 RESID 91 (V): 5.034 -0.239 1.306 0.117 0.766 -0.222 RESID 92 (S): 3.040 -0.065 -0.308 0.659 -0.875 0.472 RESID 93 (T): -0.339 -0.144 ----- -0.177 1.622 -0.370 RESID 94 (P): ----- -0.261 1.575 0.844 -0.341 ----- RESID 95 (I): 2.893 0.131 -0.342 0.542 -0.065 0.794 RESID 96 (S): 0.515 -0.050 0.351 -0.688 -0.720 -0.311 RESID 97 (E): 0.632 0.091 0.913 0.055 0.371 -0.523 RESID 98 (V): 0.603 0.124 -0.282 -0.786 0.972 -0.442 RESID 99 (Y): -3.148 -0.052 -0.730 0.221 0.452 0.698 RESID 100 (E): -2.289 0.071 -0.279 0.722 0.447 -0.655 RESID 101 (S): -5.045 0.140 0.710 0.392 0.781 -0.353 RESID 102 (E): -2.661 0.140 0.717 0.734 -0.121 0.309 RESID 103 (K): -1.005 0.227 -1.589 0.668 0.665 0.264 RESID 104 (D): -2.244 0.074 -0.307 -0.572 0.984 0.620 RESID 105 (E): 4.801 0.063 0.895 0.607 0.275 0.015 RESID 106 (D): 1.847 -0.183 -0.101 -0.516 -1.019 1.728 RESID 107 (G): 0.470 ----- 1.570 0.112 ----- -0.059 RESID 108 (F): 4.671 -0.593 0.103 2.464 -0.630 2.055 RESID 109 (L): -0.310 -0.035 -0.912 -0.174 -0.157 -0.691 RESID 110 (Y): 0.278 0.202 1.129 1.151 0.299 0.274 RESID 111 (M): -3.984 0.355 1.217 -0.837 0.052 0.507 RESID 112 (V): -1.610 0.568 0.350 -1.321 1.101 -0.381 RESID 113 (Y): -2.649 0.443 -0.329 -0.901 1.598 -0.294 RESID 114 (A): -4.170 -0.194 0.958 -0.596 2.113 -0.478 RESID 115 (S): -1.108 -0.424 -1.034 1.331 2.169 0.913 RESID 116 (Q): -6.837 0.059 -0.914 -1.903 1.078 -0.614 RESID 117 (E): -2.658 0.024 -0.406 0.048 1.136 -0.390 RESID 118 (T): -1.406 -0.259 -1.398 -0.839 1.157 -0.304 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 110 Average Difference: 0.299 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 121 Average Difference: 0.025 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 109 Average Difference: -0.093 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 117 Average Difference: -0.019 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 113 Average Difference: -0.287 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 111 Average Difference: -0.110 +/- 0.560 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.665 -0.329 RESID 2 (A): C 177.974 177.974 176.693 1.281 RESID 2 (A): CA 52.785 52.785 52.234 0.551 RESID 2 (A): CB 19.444 19.444 19.198 0.246 RESID 3 (M): N 119.311 119.311 122.932 -3.621 RESID 3 (M): HA 4.451 4.451 4.596 -0.145 RESID 3 (M): C 176.913 176.913 175.577 1.336 RESID 3 (M): CA 55.679 55.679 55.142 0.537 RESID 3 (M): CB 32.590 32.590 35.402 -2.812 RESID 3 (M): H 8.638 8.638 8.443 0.195 RESID 4 (G): N 110.281 110.281 110.396 -0.115 RESID 4 (G): C 174.180 174.180 173.785 0.395 RESID 4 (G): CA 45.495 45.495 44.842 0.653 RESID 4 (G): H 8.552 8.552 8.563 -0.011 RESID 5 (K): N 120.818 120.818 125.710 -4.892 RESID 5 (K): HA 4.509 4.509 4.779 -0.270 RESID 5 (K): C 177.605 177.605 176.646 0.959 RESID 5 (K): CA 56.134 56.134 54.584 1.550 RESID 5 (K): CB 34.813 34.813 31.841 2.972 RESID 5 (K): H 8.133 8.133 8.289 -0.156 RESID 6 (T): N 114.781 114.781 119.599 -4.818 RESID 6 (T): HA 4.421 4.421 4.337 0.084 RESID 6 (T): C 175.524 175.524 175.874 -0.350 RESID 6 (T): CA 61.127 61.127 62.697 -1.570 RESID 6 (T): CB 69.926 69.926 69.987 -0.061 RESID 6 (T): H 8.483 8.483 8.334 0.149 RESID 7 (F): N 125.552 125.552 122.496 3.056 RESID 7 (F): HA 4.005 4.005 4.061 -0.056 RESID 7 (F): C 177.397 177.397 176.813 0.584 RESID 7 (F): CA 63.393 63.393 61.904 1.489 RESID 7 (F): CB 39.567 39.567 38.059 1.508 RESID 7 (F): H 10.245 10.245 9.240 1.005 RESID 8 (K): N 114.053 114.053 117.162 -3.109 RESID 8 (K): HA 3.835 3.835 3.817 0.018 RESID 8 (K): C 175.520 175.520 178.123 -2.603 RESID 8 (K): CA 59.993 59.993 57.937 2.056 RESID 8 (K): CB 33.689 33.689 30.868 2.821 RESID 8 (K): H 8.775 8.775 6.873 1.902 RESID 9 (Q): N 113.516 113.516 118.199 -4.683 RESID 9 (Q): HA 4.149 4.149 4.064 0.085 RESID 9 (Q): C 177.615 177.615 177.764 -0.149 RESID 9 (Q): CA 56.819 56.819 58.088 -1.269 RESID 9 (Q): CB 30.019 30.019 28.977 1.042 RESID 9 (Q): H 7.355 7.355 7.710 -0.355 RESID 10 (R): N 118.294 118.294 116.304 1.990 RESID 10 (R): HA 4.302 4.302 4.210 0.092 RESID 10 (R): C 179.380 179.380 177.356 2.024 RESID 10 (R): CA 57.268 57.268 57.126 0.142 RESID 10 (R): CB 31.642 31.642 30.696 0.946 RESID 10 (R): H 7.936 7.936 7.696 0.240 RESID 11 (R): N 121.137 121.137 119.603 1.534 RESID 11 (R): HA 4.680 4.680 4.646 0.034 RESID 11 (R): CA 53.453 53.453 55.042 -1.589 RESID 11 (R): CB 32.938 32.938 31.919 1.019 RESID 11 (R): H 7.390 7.390 7.646 -0.256 RESID 12 (T): N 116.819 116.819 119.075 -2.256 RESID 12 (T): HA 4.359 4.359 4.213 0.146 RESID 12 (T): C 174.989 174.989 176.166 -1.177 RESID 12 (T): CA 61.748 61.748 63.002 -1.254 RESID 12 (T): CB 71.068 71.068 70.031 1.036 RESID 12 (T): H 8.953 8.953 8.519 0.434 RESID 13 (F): N 123.200 123.200 121.811 1.389 RESID 13 (F): HA 4.028 4.028 4.205 -0.177 RESID 13 (F): C 176.029 176.029 176.961 -0.932 RESID 13 (F): CA 62.864 62.864 62.636 0.228 RESID 13 (F): CB 39.560 39.560 39.305 0.255 RESID 13 (F): H 9.284 9.284 9.016 0.268 RESID 14 (E): N 115.414 115.414 117.984 -2.570 RESID 14 (E): HA 3.794 3.794 3.983 -0.189 RESID 14 (E): C 180.081 180.081 179.049 1.032 RESID 14 (E): CA 60.619 60.619 59.940 0.679 RESID 14 (E): CB 28.852 28.852 28.437 0.415 RESID 14 (E): H 8.973 8.973 8.799 0.174 RESID 15 (Q): N 119.276 119.276 119.103 0.173 RESID 15 (Q): HA 4.000 4.000 4.126 -0.126 RESID 15 (Q): C 177.978 177.978 178.855 -0.877 RESID 15 (Q): CA 58.835 58.835 58.531 0.304 RESID 15 (Q): CB 29.370 29.370 28.094 1.276 RESID 15 (Q): H 7.756 7.756 8.602 -0.846 RESID 16 (R): N 121.336 121.336 120.346 0.990 RESID 16 (R): HA 4.270 4.270 4.198 0.072 RESID 16 (R): C 177.416 177.416 178.679 -1.263 RESID 16 (R): CA 61.375 61.375 59.730 1.645 RESID 16 (R): CB 30.605 30.605 30.323 0.282 RESID 16 (R): H 8.645 8.645 8.051 0.594 RESID 17 (V): N 117.630 117.630 121.151 -3.521 RESID 17 (V): HA 3.857 3.857 3.504 0.353 RESID 17 (V): C 179.748 179.748 177.264 2.484 RESID 17 (V): CA 65.726 65.726 65.938 -0.212 RESID 17 (V): CB 32.194 32.194 31.769 0.425 RESID 17 (V): H 8.373 8.373 8.274 0.099 RESID 18 (E): N 120.864 120.864 119.401 1.463 RESID 18 (E): HA 4.302 4.302 3.918 0.384 RESID 18 (E): C 177.728 177.728 178.884 -1.156 RESID 18 (E): CA 58.486 58.486 59.945 -1.459 RESID 18 (E): CB 29.382 29.382 29.266 0.116 RESID 18 (E): H 7.368 7.368 8.414 -1.046 RESID 19 (D): N 121.425 121.425 120.000 1.425 RESID 19 (D): HA 4.434 4.434 4.450 -0.016 RESID 19 (D): C 179.978 179.978 178.416 1.562 RESID 19 (D): CA 57.422 57.422 57.219 0.203 RESID 19 (D): CB 41.287 41.287 40.445 0.842 RESID 19 (D): H 8.671 8.671 8.094 0.577 RESID 20 (V): N 119.730 119.730 119.799 -0.069 RESID 20 (V): HA 3.205 3.205 3.343 -0.138 RESID 20 (V): C 176.284 176.284 177.629 -1.345 RESID 20 (V): CA 66.315 66.315 66.305 0.010 RESID 20 (V): CB 31.107 31.107 31.005 0.102 RESID 20 (V): H 7.999 7.999 7.972 0.027 RESID 21 (R): N 121.455 121.455 119.414 2.041 RESID 21 (R): HA 3.814 3.814 3.951 -0.137 RESID 21 (R): C 180.120 180.120 178.576 1.544 RESID 21 (R): CA 59.830 59.830 58.826 1.004 RESID 21 (R): CB 29.946 29.946 29.153 0.793 RESID 21 (R): H 8.098 8.098 7.955 0.143 RESID 22 (L): N 117.826 117.826 120.910 -3.084 RESID 22 (L): HA 4.049 4.049 3.975 0.074 RESID 22 (L): C 180.115 180.115 178.644 1.471 RESID 22 (L): CA 57.790 57.790 58.262 -0.472 RESID 22 (L): CB 42.142 42.142 41.877 0.265 RESID 22 (L): H 8.207 8.207 7.989 0.218 RESID 23 (I): N 121.450 121.450 119.136 2.314 RESID 23 (I): HA 4.013 4.013 3.659 0.354 RESID 23 (I): C 178.149 178.149 178.056 0.093 RESID 23 (I): CA 62.171 62.171 64.703 -2.532 RESID 23 (I): CB 38.106 38.106 37.663 0.443 RESID 23 (I): H 8.105 8.105 8.027 0.078 RESID 24 (R): N 121.139 121.139 119.309 1.830 RESID 24 (R): HA 3.987 3.987 4.063 -0.076 RESID 24 (R): C 178.702 178.702 178.836 -0.134 RESID 24 (R): CA 57.718 57.718 58.853 -1.135 RESID 24 (R): CB 28.769 28.769 29.761 -0.992 RESID 24 (R): H 8.601 8.601 8.264 0.337 RESID 25 (E): N 118.054 118.054 118.398 -0.344 RESID 25 (E): HA 4.026 4.026 4.162 -0.136 RESID 25 (E): C 178.492 178.492 178.342 0.150 RESID 25 (E): CA 58.780 58.780 58.257 0.523 RESID 25 (E): CB 30.001 30.001 29.583 0.418 RESID 25 (E): H 7.423 7.423 7.795 -0.372 RESID 26 (Q): N 116.350 116.350 116.579 -0.229 RESID 26 (Q): HA 3.936 3.936 4.052 -0.116 RESID 26 (Q): C 176.305 176.305 176.819 -0.514 RESID 26 (Q): CA 57.503 57.503 57.347 0.156 RESID 26 (Q): CB 30.207 30.207 29.527 0.680 RESID 26 (Q): H 7.524 7.524 7.724 -0.200 RESID 27 (H): N 116.017 116.017 118.430 -2.413 RESID 27 (H): HA 4.930 4.930 5.128 -0.198 RESID 27 (H): CA 53.054 53.054 52.983 0.070 RESID 27 (H): CB 30.747 30.747 29.576 1.171 RESID 27 (H): H 8.284 8.284 8.089 0.195 RESID 28 (P): HA 4.581 4.581 4.565 0.016 RESID 28 (P): CA 64.919 64.919 64.535 0.384 RESID 28 (P): CB 32.455 32.455 32.214 0.241 RESID 29 (T): N 107.011 107.011 105.867 1.144 RESID 29 (T): HA 4.599 4.599 4.338 0.261 RESID 29 (T): C 172.884 172.884 174.051 -1.167 RESID 29 (T): CA 60.810 60.810 61.892 -1.082 RESID 29 (T): CB 68.531 68.531 68.404 0.127 RESID 29 (T): H 7.890 7.890 8.181 -0.291 RESID 30 (K): N 117.679 117.679 120.613 -2.934 RESID 30 (K): HA 4.858 4.858 4.998 -0.140 RESID 30 (K): C 174.310 174.310 174.522 -0.212 RESID 30 (K): CA 53.751 53.751 53.858 -0.107 RESID 30 (K): CB 35.804 35.804 36.298 -0.494 RESID 30 (K): H 7.441 7.441 7.661 -0.220 RESID 31 (I): N 122.849 122.849 121.853 0.996 RESID 31 (I): HA 4.105 4.105 4.278 -0.173 RESID 31 (I): CA 54.801 54.801 55.981 -1.180 RESID 31 (I): CB 38.265 38.265 38.479 -0.214 RESID 31 (I): H 9.304 9.304 8.830 0.474 RESID 32 (P): HA 5.159 5.159 4.935 0.224 RESID 32 (P): C 174.164 174.164 175.768 -1.604 RESID 32 (P): CA 61.503 61.503 62.065 -0.562 RESID 32 (P): CB 31.145 31.145 31.021 0.124 RESID 33 (V): N 125.606 125.606 126.240 -0.634 RESID 33 (V): HA 5.213 5.213 4.843 0.370 RESID 33 (V): C 173.654 173.654 173.818 -0.164 RESID 33 (V): CA 60.044 60.044 59.667 0.377 RESID 33 (V): CB 35.604 35.604 36.010 -0.406 RESID 33 (V): H 9.424 9.424 8.513 0.911 RESID 34 (I): N 128.241 128.241 128.509 -0.268 RESID 34 (I): HA 4.833 4.833 4.691 0.142 RESID 34 (I): C 175.605 175.605 174.626 0.979 RESID 34 (I): CA 56.765 56.765 58.307 -1.542 RESID 34 (I): CB 36.799 36.799 37.957 -1.158 RESID 34 (I): H 8.721 8.721 8.925 -0.204 RESID 35 (I): N 125.650 125.650 128.772 -3.122 RESID 35 (I): HA 4.836 4.836 5.033 -0.197 RESID 35 (I): C 174.887 174.887 174.486 0.401 RESID 35 (I): CA 60.945 60.945 60.123 0.822 RESID 35 (I): CB 39.210 39.210 40.698 -1.488 RESID 35 (I): H 9.034 9.034 9.108 -0.074 RESID 36 (E): N 122.657 122.657 125.258 -2.601 RESID 36 (E): HA 4.861 4.861 4.925 -0.064 RESID 36 (E): C 173.848 173.848 174.597 -0.749 RESID 36 (E): CA 53.932 53.932 53.971 -0.040 RESID 36 (E): CB 35.282 35.282 34.651 0.631 RESID 36 (E): H 8.303 8.303 8.401 -0.098 RESID 37 (R): N 123.228 123.228 122.894 0.334 RESID 37 (R): HA 2.726 2.726 4.188 -1.462 RESID 37 (R): C 176.359 176.359 176.079 0.280 RESID 37 (R): CA 56.359 56.359 55.868 0.491 RESID 37 (R): CB 31.341 31.341 31.303 0.038 RESID 37 (R): H 8.856 8.856 8.636 0.220 RESID 38 (Y): N 128.981 128.981 126.964 2.017 RESID 38 (Y): HA 4.352 4.352 4.168 0.184 RESID 38 (Y): C 177.316 177.316 176.484 0.832 RESID 38 (Y): CA 57.712 57.712 58.388 -0.676 RESID 38 (Y): CB 39.472 39.472 39.870 -0.398 RESID 38 (Y): H 8.628 8.628 8.103 0.525 RESID 39 (K): N 130.635 130.635 126.282 4.353 RESID 39 (K): HA 3.822 3.822 3.749 0.073 RESID 39 (K): CA 58.887 58.887 58.235 0.652 RESID 39 (K): CB 31.771 31.771 31.947 -0.176 RESID 39 (K): H 8.594 8.594 8.055 0.539 RESID 40 (G): C 173.447 173.447 174.380 -0.933 RESID 40 (G): CA 44.663 44.663 43.854 0.809 RESID 40 (G): H 5.188 5.188 6.144 -0.956 RESID 41 (E): N 122.836 122.836 121.294 1.542 RESID 41 (E): HA 4.257 4.257 4.286 -0.029 RESID 41 (E): C 176.524 176.524 176.097 0.427 RESID 41 (E): CA 56.525 56.525 56.173 0.352 RESID 41 (E): CB 30.985 30.985 30.151 0.835 RESID 41 (E): H 7.380 7.380 7.380 -0.000 RESID 42 (K): N 124.040 124.040 124.307 -0.267 RESID 42 (K): HA 4.675 4.675 4.443 0.232 RESID 42 (K): C 177.538 177.538 176.916 0.622 RESID 42 (K): CA 55.840 55.840 56.675 -0.835 RESID 42 (K): CB 34.979 34.979 33.170 1.809 RESID 42 (K): H 9.034 9.034 8.433 0.601 RESID 43 (Q): N 119.259 119.259 119.069 0.190 RESID 43 (Q): HA 4.542 4.542 4.475 0.067 RESID 43 (Q): C 177.336 177.336 176.252 1.084 RESID 43 (Q): CA 57.673 57.673 56.983 0.691 RESID 43 (Q): CB 30.782 30.782 30.370 0.412 RESID 43 (Q): H 8.435 8.435 8.845 -0.410 RESID 44 (L): N 120.760 120.760 123.068 -2.308 RESID 44 (L): HA 4.695 4.695 4.802 -0.107 RESID 44 (L): CA 53.245 53.245 52.530 0.715 RESID 44 (L): CB 43.596 43.596 42.814 0.782 RESID 44 (L): H 9.126 9.126 8.394 0.732 RESID 45 (P): HA 4.717 4.717 4.619 0.098 RESID 45 (P): C 175.797 175.797 176.168 -0.371 RESID 45 (P): CA 62.111 62.111 62.260 -0.149 RESID 45 (P): CB 32.592 32.592 32.475 0.117 RESID 46 (V): N 119.052 119.052 120.517 -1.465 RESID 46 (V): HA 3.867 3.867 4.799 -0.932 RESID 46 (V): C 175.640 175.640 176.609 -0.969 RESID 46 (V): CA 62.944 62.944 61.368 1.576 RESID 46 (V): CB 32.799 32.799 33.635 -0.836 RESID 46 (V): H 8.543 8.543 8.226 0.317 RESID 47 (L): N 130.203 130.203 126.104 4.099 RESID 47 (L): HA 4.309 4.309 4.546 -0.237 RESID 47 (L): C 176.198 176.198 177.394 -1.196 RESID 47 (L): CA 55.006 55.006 55.219 -0.213 RESID 47 (L): CB 43.832 43.832 42.448 1.384 RESID 47 (L): H 7.799 7.799 8.566 -0.767 RESID 48 (D): N 122.403 122.403 119.583 2.820 RESID 48 (D): HA 4.263 4.263 4.695 -0.432 RESID 48 (D): C 175.294 175.294 175.894 -0.600 RESID 48 (D): CA 55.832 55.832 55.438 0.395 RESID 48 (D): CB 40.184 40.184 41.431 -1.247 RESID 48 (D): H 8.780 8.780 8.419 0.361 RESID 49 (K): N 119.569 119.569 116.875 2.694 RESID 49 (K): HA 4.585 4.585 4.518 0.067 RESID 49 (K): C 174.678 174.678 175.773 -1.095 RESID 49 (K): CA 53.652 53.652 55.298 -1.646 RESID 49 (K): CB 35.945 35.945 34.267 1.678 RESID 49 (K): H 7.280 7.280 7.536 -0.256 RESID 50 (T): N 110.862 110.862 109.503 1.359 RESID 50 (T): HA 4.811 4.811 4.863 -0.052 RESID 50 (T): C 172.425 172.425 174.589 -2.164 RESID 50 (T): CA 62.645 62.645 62.903 -0.258 RESID 50 (T): CB 71.648 71.648 70.291 1.357 RESID 50 (T): H 8.042 8.042 8.335 -0.293 RESID 51 (K): N 120.008 120.008 122.351 -2.343 RESID 51 (K): HA 4.625 4.625 4.575 0.050 RESID 51 (K): C 175.082 175.082 175.818 -0.736 RESID 51 (K): CA 54.704 54.704 56.720 -2.016 RESID 51 (K): CB 32.376 32.376 33.315 -0.939 RESID 51 (K): H 7.119 7.119 7.638 -0.519 RESID 52 (F): N 122.640 122.640 123.230 -0.590 RESID 52 (F): HA 5.337 5.337 4.763 0.574 RESID 52 (F): C 174.213 174.213 173.932 0.281 RESID 52 (F): CA 56.611 56.611 56.875 -0.264 RESID 52 (F): CB 43.140 43.140 43.480 -0.340 RESID 52 (F): H 9.709 9.709 9.170 0.539 RESID 53 (L): N 122.157 122.157 122.924 -0.767 RESID 53 (L): HA 4.947 4.947 4.959 -0.012 RESID 53 (L): C 175.769 175.769 175.644 0.125 RESID 53 (L): CA 52.957 52.957 53.949 -0.992 RESID 53 (L): CB 44.415 44.415 43.774 0.641 RESID 53 (L): H 8.959 8.959 8.540 0.419 RESID 54 (V): N 124.919 124.919 124.821 0.098 RESID 54 (V): HA 4.559 4.559 4.581 -0.022 RESID 54 (V): CA 59.130 59.130 59.048 0.082 RESID 54 (V): CB 34.968 34.968 34.330 0.638 RESID 54 (V): H 8.922 8.922 8.454 0.468 RESID 55 (P): HA 4.441 4.441 4.833 -0.392 RESID 55 (P): C 176.594 176.594 178.169 -1.575 RESID 55 (P): CA 64.315 64.315 62.190 2.126 RESID 55 (P): CB 32.665 32.665 32.016 0.649 RESID 56 (D): N 120.522 120.522 123.218 -2.696 RESID 56 (D): HA 3.862 3.862 4.199 -0.337 RESID 56 (D): C 175.809 175.809 176.558 -0.749 RESID 56 (D): CA 56.749 56.749 57.447 -0.698 RESID 56 (D): CB 40.510 40.510 40.587 -0.077 RESID 56 (D): H 8.347 8.347 8.444 -0.097 RESID 57 (H): N 113.482 113.482 115.093 -1.611 RESID 57 (H): HA 4.720 4.720 4.543 0.177 RESID 57 (H): C 176.507 176.507 174.472 2.035 RESID 57 (H): CA 55.589 55.589 56.053 -0.464 RESID 57 (H): CB 30.643 30.643 29.719 0.924 RESID 57 (H): H 7.557 7.557 8.325 -0.768 RESID 58 (V): N 123.279 123.279 122.015 1.264 RESID 58 (V): HA 3.836 3.836 4.011 -0.175 RESID 58 (V): C 175.019 175.019 174.421 0.598 RESID 58 (V): CA 62.823 62.823 60.979 1.844 RESID 58 (V): CB 32.310 32.310 33.929 -1.619 RESID 58 (V): H 7.345 7.345 7.479 -0.134 RESID 59 (N): N 123.781 123.781 124.197 -0.416 RESID 59 (N): HA 5.126 5.126 5.111 0.015 RESID 59 (N): C 176.558 176.558 176.600 -0.042 RESID 59 (N): CA 51.485 51.485 52.109 -0.624 RESID 59 (N): CB 40.107 40.107 39.809 0.297 RESID 59 (N): H 8.735 8.735 8.551 0.184 RESID 60 (M): N 117.453 117.453 118.935 -1.482 RESID 60 (M): HA 4.395 4.395 4.097 0.298 RESID 60 (M): C 178.144 178.144 178.228 -0.084 RESID 60 (M): CA 57.097 57.097 56.206 0.891 RESID 60 (M): CB 30.140 30.140 30.389 -0.249 RESID 60 (M): H 8.227 8.227 8.577 -0.350 RESID 61 (S): N 114.216 114.216 115.714 -1.498 RESID 61 (S): HA 4.111 4.111 4.027 0.084 RESID 61 (S): C 177.335 177.335 176.418 0.917 RESID 61 (S): CA 61.590 61.590 62.382 -0.792 RESID 61 (S): CB 62.402 62.402 62.885 -0.483 RESID 61 (S): H 8.464 8.464 8.532 -0.068 RESID 62 (E): N 123.004 123.004 121.430 1.574 RESID 62 (E): HA 4.047 4.047 4.084 -0.037 RESID 62 (E): C 178.686 178.686 178.552 0.134 RESID 62 (E): CA 58.625 58.625 58.816 -0.191 RESID 62 (E): CB 29.654 29.654 29.001 0.653 RESID 62 (E): H 7.994 7.994 7.731 0.263 RESID 63 (L): N 120.818 120.818 122.005 -1.187 RESID 63 (L): HA 3.965 3.965 3.981 -0.016 RESID 63 (L): C 178.046 178.046 178.526 -0.480 RESID 63 (L): CA 57.920 57.920 58.025 -0.105 RESID 63 (L): CB 41.624 41.624 41.632 -0.008 RESID 63 (L): H 8.130 8.130 7.792 0.338 RESID 64 (I): N 118.528 118.528 119.100 -0.572 RESID 64 (I): HA 3.369 3.369 3.511 -0.142 RESID 64 (I): C 177.127 177.127 177.753 -0.626 RESID 64 (I): CA 66.678 66.678 66.042 0.636 RESID 64 (I): CB 38.444 38.444 37.553 0.890 RESID 64 (I): H 8.488 8.488 8.568 -0.080 RESID 65 (K): N 118.336 118.336 120.621 -2.285 RESID 65 (K): HA 3.701 3.701 3.915 -0.214 RESID 65 (K): C 179.291 179.291 179.208 0.083 RESID 65 (K): CA 60.440 60.440 59.955 0.485 RESID 65 (K): CB 32.371 32.371 32.288 0.083 RESID 65 (K): H 7.347 7.347 7.654 -0.307 RESID 66 (I): N 120.171 120.171 119.924 0.247 RESID 66 (I): HA 3.578 3.578 3.672 -0.094 RESID 66 (I): C 178.873 178.873 178.180 0.693 RESID 66 (I): CA 65.160 65.160 65.184 -0.024 RESID 66 (I): CB 38.633 38.633 38.032 0.601 RESID 66 (I): H 7.901 7.901 7.956 -0.055 RESID 67 (I): N 121.185 121.185 120.698 0.487 RESID 67 (I): HA 3.446 3.446 3.602 -0.156 RESID 67 (I): C 177.150 177.150 177.854 -0.704 RESID 67 (I): CA 62.806 62.806 64.368 -1.562 RESID 67 (I): CB 34.995 34.995 37.331 -2.337 RESID 67 (I): H 8.290 8.290 8.147 0.143 RESID 68 (R): N 119.173 119.173 118.683 0.490 RESID 68 (R): HA 2.931 2.931 3.709 -0.778 RESID 68 (R): C 178.496 178.496 178.549 -0.053 RESID 68 (R): CA 60.636 60.636 59.364 1.272 RESID 68 (R): CB 30.440 30.440 29.663 0.777 RESID 68 (R): H 8.438 8.438 8.292 0.146 RESID 69 (R): N 116.511 116.511 119.743 -3.232 RESID 69 (R): HA 4.134 4.134 3.992 0.142 RESID 69 (R): C 180.262 180.262 179.093 1.169 RESID 69 (R): CA 58.707 58.707 59.084 -0.377 RESID 69 (R): CB 29.953 29.953 30.108 -0.155 RESID 69 (R): H 7.497 7.497 7.931 -0.434 RESID 70 (R): N 123.297 123.297 119.406 3.891 RESID 70 (R): HA 4.016 4.016 4.135 -0.119 RESID 70 (R): C 178.700 178.700 178.211 0.489 RESID 70 (R): CA 59.460 59.460 58.611 0.849 RESID 70 (R): CB 30.312 30.312 29.615 0.697 RESID 70 (R): H 8.075 8.075 7.880 0.195 RESID 71 (L): N 116.829 116.829 119.293 -2.464 RESID 71 (L): HA 4.065 4.065 4.194 -0.129 RESID 71 (L): C 174.956 174.956 175.781 -0.825 RESID 71 (L): CA 55.126 55.126 55.506 -0.380 RESID 71 (L): CB 43.246 43.246 42.635 0.611 RESID 71 (L): H 7.719 7.719 8.014 -0.295 RESID 72 (Q): N 114.991 114.991 114.269 0.722 RESID 72 (Q): HA 3.836 3.836 3.837 -0.001 RESID 72 (Q): C 175.683 175.683 175.546 0.137 RESID 72 (Q): CA 56.325 56.325 56.162 0.163 RESID 72 (Q): CB 26.004 26.004 25.710 0.294 RESID 72 (Q): H 7.744 7.744 7.371 0.373 RESID 73 (L): N 115.045 115.045 116.098 -1.053 RESID 73 (L): HA 4.236 4.236 4.185 0.051 RESID 73 (L): C 178.762 178.762 176.420 2.342 RESID 73 (L): CA 54.386 54.386 55.101 -0.715 RESID 73 (L): CB 42.091 42.091 42.402 -0.311 RESID 73 (L): H 7.500 7.500 7.186 0.314 RESID 74 (N): N 121.700 121.700 119.288 2.412 RESID 74 (N): HA 4.690 4.690 4.658 0.032 RESID 74 (N): C 176.617 176.617 176.064 0.553 RESID 74 (N): CA 52.685 52.685 53.210 -0.525 RESID 74 (N): CB 39.598 39.598 39.335 0.263 RESID 74 (N): H 9.045 9.045 8.385 0.660 RESID 75 (A): N 123.952 123.952 121.797 2.155 RESID 75 (A): HA 3.964 3.964 4.314 -0.350 RESID 75 (A): C 178.131 178.131 177.560 0.571 RESID 75 (A): CA 54.868 54.868 53.883 0.985 RESID 75 (A): CB 18.718 18.718 19.363 -0.645 RESID 75 (A): H 8.784 8.784 8.460 0.324 RESID 76 (N): N 112.295 112.295 116.272 -3.977 RESID 76 (N): HA 4.580 4.580 4.652 -0.072 RESID 76 (N): C 175.448 175.448 175.158 0.290 RESID 76 (N): CA 53.214 53.214 53.470 -0.256 RESID 76 (N): CB 38.320 38.320 38.497 -0.177 RESID 76 (N): H 8.391 8.391 8.455 -0.064 RESID 77 (Q): N 120.577 120.577 117.197 3.380 RESID 77 (Q): HA 4.273 4.273 4.576 -0.303 RESID 77 (Q): C 175.045 175.045 173.690 1.355 RESID 77 (Q): CA 55.805 55.805 54.635 1.170 RESID 77 (Q): CB 30.157 30.157 31.503 -1.346 RESID 77 (Q): H 7.552 7.552 7.556 -0.004 RESID 78 (A): N 130.670 130.670 123.120 7.550 RESID 78 (A): HA 4.171 4.171 4.502 -0.331 RESID 78 (A): C 176.512 176.512 175.921 0.591 RESID 78 (A): CA 52.842 52.842 51.376 1.466 RESID 78 (A): CB 20.060 20.060 20.829 -0.769 RESID 78 (A): H 8.799 8.799 8.516 0.283 RESID 79 (F): N 119.325 119.325 117.389 1.936 RESID 79 (F): HA 4.434 4.434 5.148 -0.714 RESID 79 (F): C 171.726 171.726 172.841 -1.115 RESID 79 (F): CA 59.145 59.145 55.516 3.629 RESID 79 (F): CB 42.171 42.171 41.920 0.251 RESID 79 (F): H 7.664 7.664 8.156 -0.492 RESID 80 (F): N 126.314 126.314 118.035 8.279 RESID 80 (F): HA 4.392 4.392 4.659 -0.267 RESID 80 (F): C 177.169 177.169 173.480 3.689 RESID 80 (F): CA 56.653 56.653 56.131 0.522 RESID 80 (F): CB 41.933 41.933 42.958 -1.025 RESID 80 (F): H 8.508 8.508 8.821 -0.313 RESID 81 (L): N 121.426 121.426 123.112 -1.686 RESID 81 (L): HA 4.851 4.851 4.994 -0.143 RESID 81 (L): C 174.488 174.488 174.922 -0.434 RESID 81 (L): CA 53.197 53.197 53.823 -0.626 RESID 81 (L): CB 45.100 45.100 43.449 1.651 RESID 81 (L): H 8.229 8.229 8.628 -0.399 RESID 82 (L): N 125.155 125.155 127.735 -2.580 RESID 82 (L): HA 4.833 4.833 4.522 0.311 RESID 82 (L): C 177.166 177.166 175.453 1.713 RESID 82 (L): CA 54.197 54.197 54.282 -0.085 RESID 82 (L): CB 43.442 43.442 43.842 -0.400 RESID 82 (L): H 9.400 9.400 8.978 0.422 RESID 83 (V): N 123.886 123.886 120.951 2.935 RESID 83 (V): HA 4.379 4.379 4.462 -0.083 RESID 83 (V): C 175.810 175.810 176.638 -0.828 RESID 83 (V): CA 61.677 61.677 61.124 0.553 RESID 83 (V): CB 33.758 33.758 32.486 1.272 RESID 83 (V): H 8.721 8.721 8.742 -0.021 RESID 84 (N): N 126.474 126.474 126.802 -0.328 RESID 84 (N): HA 4.396 4.396 4.439 -0.043 RESID 84 (N): C 175.164 175.164 175.074 0.090 RESID 84 (N): CA 54.738 54.738 54.942 -0.204 RESID 84 (N): CB 37.950 37.950 37.721 0.229 RESID 84 (N): H 9.707 9.707 9.629 0.078 RESID 85 (G): N 101.296 101.296 104.280 -2.984 RESID 85 (G): C 173.680 173.680 172.948 0.732 RESID 85 (G): CA 45.603 45.603 44.730 0.873 RESID 85 (G): H 8.644 8.644 8.320 0.324 RESID 86 (H): N 117.238 117.238 118.831 -1.593 RESID 86 (H): HA 5.017 5.017 4.753 0.264 RESID 86 (H): C 173.841 173.841 173.963 -0.122 RESID 86 (H): CA 53.796 53.796 54.129 -0.333 RESID 86 (H): CB 31.280 31.280 32.560 -1.280 RESID 86 (H): H 7.918 7.918 8.177 -0.259 RESID 87 (S): N 118.179 118.179 121.291 -3.112 RESID 87 (S): HA 4.699 4.699 4.476 0.223 RESID 87 (S): C 175.904 175.904 174.344 1.560 RESID 87 (S): CA 58.271 58.271 58.817 -0.546 RESID 87 (S): CB 63.735 63.735 62.110 1.625 RESID 87 (S): H 8.977 8.977 8.790 0.187 RESID 88 (M): N 125.472 125.472 122.301 3.171 RESID 88 (M): HA 4.830 4.830 4.736 0.094 RESID 88 (M): C 176.419 176.419 174.534 1.885 RESID 88 (M): CA 54.899 54.899 54.571 0.328 RESID 88 (M): CB 33.336 33.336 33.505 -0.169 RESID 88 (M): H 9.184 9.184 8.107 1.077 RESID 89 (V): N 120.747 120.747 123.216 -2.469 RESID 89 (V): HA 4.232 4.232 4.178 0.054 RESID 89 (V): C 175.958 175.958 176.073 -0.115 RESID 89 (V): CA 63.154 63.154 61.919 1.235 RESID 89 (V): CB 31.878 31.878 31.402 0.476 RESID 89 (V): H 8.233 8.233 7.875 0.358 RESID 90 (S): N 117.362 117.362 122.462 -5.100 RESID 90 (S): HA 4.590 4.590 4.455 0.135 RESID 90 (S): C 175.741 175.741 175.863 -0.122 RESID 90 (S): CA 57.717 57.717 58.029 -0.312 RESID 90 (S): CB 63.223 63.223 64.241 -1.018 RESID 90 (S): H 8.482 8.482 8.483 -0.001 RESID 91 (V): N 120.466 120.466 123.112 -2.646 RESID 91 (V): HA 4.047 4.047 3.809 0.238 RESID 91 (V): C 176.329 176.329 176.305 0.024 RESID 91 (V): CA 63.492 63.492 64.936 -1.444 RESID 91 (V): CB 32.568 32.568 32.169 0.399 RESID 91 (V): H 8.188 8.188 8.745 -0.557 RESID 92 (S): N 116.398 116.398 112.776 3.622 RESID 92 (S): HA 4.636 4.636 4.404 0.232 RESID 92 (S): C 174.159 174.159 174.667 -0.508 RESID 92 (S): CA 57.805 57.805 59.384 -1.579 RESID 92 (S): CB 63.046 63.046 63.068 -0.022 RESID 92 (S): H 8.370 8.370 8.262 0.108 RESID 93 (T): N 119.211 119.211 120.719 -1.508 RESID 93 (T): HA 4.484 4.484 4.384 0.100 RESID 93 (T): CA 60.884 60.884 62.356 -1.472 RESID 93 (T): CB 70.609 70.609 68.980 1.629 RESID 93 (T): H 7.416 7.416 7.392 0.024 RESID 94 (P): HA 4.440 4.440 4.661 -0.221 RESID 94 (P): C 178.775 178.775 177.311 1.464 RESID 94 (P): CA 62.943 62.943 62.321 0.622 RESID 94 (P): CB 32.649 32.649 32.706 -0.057 RESID 95 (I): N 124.174 124.174 123.602 0.572 RESID 95 (I): HA 3.949 3.949 3.793 0.156 RESID 95 (I): C 176.498 176.498 177.079 -0.581 RESID 95 (I): CA 63.904 63.904 63.664 0.240 RESID 95 (I): CB 38.182 38.182 38.170 0.012 RESID 95 (I): H 9.305 9.305 8.127 1.178 RESID 96 (S): N 116.920 116.920 116.929 -0.009 RESID 96 (S): HA 4.029 4.029 4.065 -0.036 RESID 96 (S): C 176.574 176.574 176.254 0.320 RESID 96 (S): CA 61.356 61.356 62.140 -0.784 RESID 96 (S): CB 61.723 61.723 62.518 -0.795 RESID 96 (S): H 8.335 8.335 7.908 0.427 RESID 97 (E): N 123.255 123.255 123.158 0.097 RESID 97 (E): HA 4.278 4.278 4.177 0.101 RESID 97 (E): C 179.716 179.716 179.134 0.582 RESID 97 (E): CA 58.792 58.792 58.712 0.080 RESID 97 (E): CB 29.562 29.562 29.163 0.399 RESID 97 (E): H 7.376 7.376 7.778 -0.402 RESID 98 (V): N 121.137 121.137 122.173 -1.036 RESID 98 (V): HA 3.802 3.802 3.773 0.029 RESID 98 (V): C 177.637 177.637 178.282 -0.645 RESID 98 (V): CA 65.824 65.824 66.781 -0.957 RESID 98 (V): CB 32.154 32.154 31.232 0.922 RESID 98 (V): H 7.387 7.387 7.875 -0.487 RESID 99 (Y): N 118.927 118.927 121.560 -2.633 RESID 99 (Y): HA 3.990 3.990 4.024 -0.034 RESID 99 (Y): C 176.081 176.081 177.159 -1.078 RESID 99 (Y): CA 62.223 62.223 61.784 0.439 RESID 99 (Y): CB 38.982 38.982 38.516 0.466 RESID 99 (Y): H 9.048 9.048 8.564 0.484 RESID 100 (E): N 113.894 113.894 116.235 -2.341 RESID 100 (E): HA 3.846 3.846 3.903 -0.057 RESID 100 (E): C 177.989 177.989 178.498 -0.509 RESID 100 (E): CA 59.087 59.087 58.817 0.270 RESID 100 (E): CB 29.382 29.382 29.350 0.032 RESID 100 (E): H 7.422 7.422 8.171 -0.749 RESID 101 (S): N 108.991 108.991 113.536 -4.545 RESID 101 (S): HA 4.524 4.524 4.462 0.062 RESID 101 (S): C 176.628 176.628 175.553 1.075 RESID 101 (S): CA 60.349 60.349 60.206 0.143 RESID 101 (S): CB 64.741 64.741 64.495 0.246 RESID 101 (S): H 7.424 7.424 7.904 -0.480 RESID 102 (E): N 116.533 116.533 120.941 -4.408 RESID 102 (E): HA 4.744 4.744 4.663 0.081 RESID 102 (E): C 176.774 176.774 175.589 1.185 RESID 102 (E): CA 55.581 55.581 55.963 -0.382 RESID 102 (E): CB 30.697 30.697 31.017 -0.320 RESID 102 (E): H 8.487 8.487 8.139 0.348 RESID 103 (K): N 118.370 118.370 119.879 -1.509 RESID 103 (K): HA 4.178 4.178 3.944 0.234 RESID 103 (K): C 175.018 175.018 176.708 -1.690 RESID 103 (K): CA 57.329 57.329 57.020 0.309 RESID 103 (K): CB 32.186 32.186 32.023 0.163 RESID 103 (K): H 7.831 7.831 7.675 0.156 RESID 104 (D): N 123.500 123.500 123.531 -0.031 RESID 104 (D): HA 4.755 4.755 4.819 -0.064 RESID 104 (D): C 177.383 177.383 177.585 -0.202 RESID 104 (D): CA 53.846 53.846 53.757 0.090 RESID 104 (D): CB 43.411 43.411 42.559 0.852 RESID 104 (D): H 9.041 9.041 8.172 0.869 RESID 105 (E): N 125.448 125.448 120.628 4.820 RESID 105 (E): HA 4.180 4.180 4.138 0.042 RESID 105 (E): C 177.519 177.519 176.610 0.909 RESID 105 (E): CA 59.529 59.529 59.095 0.434 RESID 105 (E): CB 30.044 30.044 29.730 0.314 RESID 105 (E): H 8.906 8.906 8.949 -0.043 RESID 106 (D): N 118.824 118.824 114.685 4.139 RESID 106 (D): HA 4.179 4.179 4.572 -0.393 RESID 106 (D): C 176.223 176.223 177.147 -0.924 RESID 106 (D): CA 54.756 54.756 53.579 1.177 RESID 106 (D): CB 39.999 39.999 39.927 0.072 RESID 106 (D): H 10.036 10.036 8.136 1.900 RESID 107 (G): N 105.866 105.866 107.179 -1.313 RESID 107 (G): C 175.136 175.136 173.966 1.170 RESID 107 (G): CA 45.222 45.222 45.474 -0.252 RESID 107 (G): H 8.001 8.001 7.800 0.201 RESID 108 (F): N 123.820 123.820 120.115 3.705 RESID 108 (F): HA 4.662 4.662 5.195 -0.533 RESID 108 (F): C 174.899 174.899 174.463 0.436 RESID 108 (F): CA 60.238 60.238 58.348 1.890 RESID 108 (F): CB 40.365 40.365 41.175 -0.810 RESID 108 (F): H 9.912 9.912 8.541 1.371 RESID 109 (L): N 120.130 120.130 121.603 -1.473 RESID 109 (L): HA 5.030 5.030 4.810 0.220 RESID 109 (L): C 173.916 173.916 174.934 -1.018 RESID 109 (L): CA 53.424 53.424 54.053 -0.629 RESID 109 (L): CB 45.203 45.203 44.230 0.973 RESID 109 (L): H 7.997 7.997 8.578 -0.581 RESID 110 (Y): N 126.579 126.579 128.418 -1.839 RESID 110 (Y): HA 5.003 5.003 4.668 0.335 RESID 110 (Y): C 176.671 176.671 175.052 1.619 RESID 110 (Y): CA 59.058 59.058 59.004 0.054 RESID 110 (Y): CB 39.556 39.556 39.075 0.481 RESID 110 (Y): H 9.377 9.377 8.464 0.913 RESID 111 (M): N 119.240 119.240 123.202 -3.962 RESID 111 (M): HA 5.486 5.486 5.339 0.147 RESID 111 (M): C 175.695 175.695 174.459 1.236 RESID 111 (M): CA 54.124 54.124 54.518 -0.394 RESID 111 (M): CB 36.960 36.960 37.678 -0.718 RESID 111 (M): H 9.658 9.658 9.177 0.481 RESID 112 (V): N 119.865 119.865 115.912 3.953 RESID 112 (V): HA 5.963 5.963 5.552 0.411 RESID 112 (V): C 175.058 175.058 174.010 1.048 RESID 112 (V): CA 58.911 58.911 59.341 -0.430 RESID 112 (V): CB 36.051 36.051 35.600 0.451 RESID 112 (V): H 8.794 8.794 8.901 -0.107 RESID 113 (Y): N 119.664 119.664 119.902 -0.238 RESID 113 (Y): HA 6.118 6.118 5.638 0.480 RESID 113 (Y): C 173.375 173.375 173.413 -0.038 RESID 113 (Y): CA 54.153 54.153 55.153 -1.000 RESID 113 (Y): CB 43.312 43.312 41.438 1.874 RESID 113 (Y): H 8.315 8.315 8.438 -0.123 RESID 114 (A): N 119.763 119.763 123.758 -3.995 RESID 114 (A): HA 4.800 4.800 4.612 0.188 RESID 114 (A): C 176.216 176.216 175.078 1.138 RESID 114 (A): CA 51.132 51.132 51.548 -0.416 RESID 114 (A): CB 24.596 24.596 22.184 2.412 RESID 114 (A): H 8.465 8.465 8.594 -0.129 RESID 115 (S): N 114.763 114.763 116.666 -1.903 RESID 115 (S): HA 4.496 4.496 4.943 -0.447 RESID 115 (S): C 172.671 172.671 173.361 -0.690 RESID 115 (S): CA 58.651 58.651 57.365 1.286 RESID 115 (S): CB 63.526 63.526 61.431 2.095 RESID 115 (S): H 9.915 9.915 8.920 0.995 RESID 116 (Q): N 116.611 116.611 123.355 -6.744 RESID 116 (Q): HA 4.484 4.484 4.426 0.058 RESID 116 (Q): C 172.733 172.733 172.859 -0.126 RESID 116 (Q): CA 53.926 53.926 55.315 -1.389 RESID 116 (Q): CB 32.358 32.358 29.941 2.417 RESID 116 (Q): H 7.219 7.219 7.733 -0.514 RESID 117 (E): N 117.623 117.623 119.267 -1.644 RESID 117 (E): HA 3.287 3.287 3.103 0.184 RESID 117 (E): C 175.168 175.168 175.135 0.033 RESID 117 (E): CA 56.882 56.882 56.439 0.443 RESID 117 (E): CB 30.522 30.522 29.733 0.789 RESID 117 (E): H 7.882 7.882 8.465 -0.583 RESID 118 (T): N 109.820 109.820 109.326 0.494 RESID 118 (T): HA 4.066 4.066 4.338 -0.272 RESID 118 (T): C 172.355 172.355 174.095 -1.740 RESID 118 (T): CA 60.029 60.029 60.474 -0.445 RESID 118 (T): CB 70.480 70.480 69.930 0.550 RESID 118 (T): H 6.992 6.992 7.184 -0.192 N HA C CA CB H RESID 3 (M): -3.621 -0.145 1.336 0.537 -2.812 0.195 RESID 4 (G): -0.115 ----- 0.395 0.653 ----- -0.011 RESID 5 (K): -4.892 -0.270 0.959 1.550 2.972 -0.156 RESID 6 (T): -4.818 0.084 -0.350 -1.570 -0.061 0.149 RESID 7 (F): 3.056 -0.056 0.584 1.489 1.508 1.005 RESID 8 (K): -3.109 0.018 -2.603 2.056 2.821 1.902 RESID 9 (Q): -4.683 0.085 -0.149 -1.269 1.042 -0.355 RESID 10 (R): 1.990 0.092 2.024 0.142 0.946 0.240 RESID 11 (R): 1.534 0.034 ----- -1.589 1.019 -0.256 RESID 12 (T): -2.256 0.146 -1.177 -1.254 1.036 0.434 RESID 13 (F): 1.389 -0.177 -0.932 0.228 0.255 0.268 RESID 14 (E): -2.570 -0.189 1.032 0.679 0.415 0.174 RESID 15 (Q): 0.173 -0.126 -0.877 0.304 1.276 -0.846 RESID 16 (R): 0.990 0.072 -1.263 1.645 0.282 0.594 RESID 17 (V): -3.521 0.353 2.484 -0.212 0.425 0.099 RESID 18 (E): 1.463 0.384 -1.156 -1.459 0.116 -1.046 RESID 19 (D): 1.425 -0.016 1.562 0.203 0.842 0.577 RESID 20 (V): -0.069 -0.138 -1.345 0.010 0.102 0.027 RESID 21 (R): 2.041 -0.137 1.544 1.004 0.793 0.143 RESID 22 (L): -3.084 0.074 1.471 -0.472 0.265 0.218 RESID 23 (I): 2.314 0.354 0.093 -2.532 0.443 0.078 RESID 24 (R): 1.830 -0.076 -0.134 -1.135 -0.992 0.337 RESID 25 (E): -0.344 -0.136 0.150 0.523 0.418 -0.372 RESID 26 (Q): -0.229 -0.116 -0.514 0.156 0.680 -0.200 RESID 27 (H): -2.413 -0.198 ----- 0.070 1.171 0.195 RESID 28 (P): ----- 0.016 ----- 0.384 0.241 ----- RESID 29 (T): 1.144 0.261 -1.167 -1.082 0.127 -0.291 RESID 30 (K): -2.934 -0.140 -0.212 -0.107 -0.494 -0.220 RESID 31 (I): 0.996 -0.173 ----- -1.180 -0.214 0.474 RESID 32 (P): ----- 0.224 -1.604 -0.562 0.124 ----- RESID 33 (V): -0.634 0.370 -0.164 0.377 -0.406 0.911 RESID 34 (I): -0.268 0.142 0.979 -1.542 -1.158 -0.204 RESID 35 (I): -3.122 -0.197 0.401 0.822 -1.488 -0.074 RESID 36 (E): -2.601 -0.064 -0.749 -0.040 0.631 -0.098 RESID 37 (R): 0.334 -1.462 0.280 0.491 0.038 0.220 RESID 38 (Y): 2.017 0.184 0.832 -0.676 -0.398 0.525 RESID 39 (K): 4.353 0.073 ----- 0.652 -0.176 0.539 RESID 40 (G): ----- ----- -0.933 0.809 ----- -0.956 RESID 41 (E): 1.542 -0.029 0.427 0.352 0.835 -0.000 RESID 42 (K): -0.267 0.232 0.622 -0.835 1.809 0.601 RESID 43 (Q): 0.190 0.067 1.084 0.691 0.412 -0.410 RESID 44 (L): -2.308 -0.107 ----- 0.715 0.782 0.732 RESID 45 (P): ----- 0.098 -0.371 -0.149 0.117 ----- RESID 46 (V): -1.465 -0.932 -0.969 1.576 -0.836 0.317 RESID 47 (L): 4.099 -0.237 -1.196 -0.213 1.384 -0.767 RESID 48 (D): 2.820 -0.432 -0.600 0.395 -1.247 0.361 RESID 49 (K): 2.694 0.067 -1.095 -1.646 1.678 -0.256 RESID 50 (T): 1.359 -0.052 -2.164 -0.258 1.357 -0.293 RESID 51 (K): -2.343 0.050 -0.736 -2.016 -0.939 -0.519 RESID 52 (F): -0.590 0.574 0.281 -0.264 -0.340 0.539 RESID 53 (L): -0.767 -0.012 0.125 -0.992 0.641 0.419 RESID 54 (V): 0.098 -0.022 ----- 0.082 0.638 0.468 RESID 55 (P): ----- -0.392 -1.575 2.126 0.649 ----- RESID 56 (D): -2.696 -0.337 -0.749 -0.698 -0.077 -0.097 RESID 57 (H): -1.611 0.177 2.035 -0.464 0.924 -0.768 RESID 58 (V): 1.264 -0.175 0.598 1.844 -1.619 -0.134 RESID 59 (N): -0.416 0.015 -0.042 -0.624 0.297 0.184 RESID 60 (M): -1.482 0.298 -0.084 0.891 -0.249 -0.350 RESID 61 (S): -1.498 0.084 0.917 -0.792 -0.483 -0.068 RESID 62 (E): 1.574 -0.037 0.134 -0.191 0.653 0.263 RESID 63 (L): -1.187 -0.016 -0.480 -0.105 -0.008 0.338 RESID 64 (I): -0.572 -0.142 -0.626 0.636 0.890 -0.080 RESID 65 (K): -2.285 -0.214 0.083 0.485 0.083 -0.307 RESID 66 (I): 0.247 -0.094 0.693 -0.024 0.601 -0.055 RESID 67 (I): 0.487 -0.156 -0.704 -1.562 -2.337 0.143 RESID 68 (R): 0.490 -0.778 -0.053 1.272 0.777 0.146 RESID 69 (R): -3.232 0.142 1.169 -0.377 -0.155 -0.434 RESID 70 (R): 3.891 -0.119 0.489 0.849 0.697 0.195 RESID 71 (L): -2.464 -0.129 -0.825 -0.380 0.611 -0.295 RESID 72 (Q): 0.722 -0.001 0.137 0.163 0.294 0.373 RESID 73 (L): -1.053 0.051 2.342 -0.715 -0.311 0.314 RESID 74 (N): 2.412 0.032 0.553 -0.525 0.263 0.660 RESID 75 (A): 2.155 -0.350 0.571 0.985 -0.645 0.324 RESID 76 (N): -3.977 -0.072 0.290 -0.256 -0.177 -0.064 RESID 77 (Q): 3.380 -0.303 1.355 1.170 -1.346 -0.004 RESID 78 (A): 7.550 -0.331 0.591 1.466 -0.769 0.283 RESID 79 (F): 1.936 -0.714 -1.115 3.629 0.251 -0.492 RESID 80 (F): 8.279 -0.267 3.689 0.522 -1.025 -0.313 RESID 81 (L): -1.686 -0.143 -0.434 -0.626 1.651 -0.399 RESID 82 (L): -2.580 0.311 1.713 -0.085 -0.400 0.422 RESID 83 (V): 2.935 -0.083 -0.828 0.553 1.272 -0.021 RESID 84 (N): -0.328 -0.043 0.090 -0.204 0.229 0.078 RESID 85 (G): -2.984 ----- 0.732 0.873 ----- 0.324 RESID 86 (H): -1.593 0.264 -0.122 -0.333 -1.280 -0.259 RESID 87 (S): -3.112 0.223 1.560 -0.546 1.625 0.187 RESID 88 (M): 3.171 0.094 1.885 0.328 -0.169 1.077 RESID 89 (V): -2.469 0.054 -0.115 1.235 0.476 0.358 RESID 90 (S): -5.100 0.135 -0.122 -0.312 -1.018 -0.001 RESID 91 (V): -2.646 0.238 0.024 -1.444 0.399 -0.557 RESID 92 (S): 3.622 0.232 -0.508 -1.579 -0.022 0.108 RESID 93 (T): -1.508 0.100 ----- -1.472 1.629 0.024 RESID 94 (P): ----- -0.221 1.464 0.622 -0.057 ----- RESID 95 (I): 0.572 0.156 -0.581 0.240 0.012 1.178 RESID 96 (S): -0.009 -0.036 0.320 -0.784 -0.795 0.427 RESID 97 (E): 0.097 0.101 0.582 0.080 0.399 -0.402 RESID 98 (V): -1.036 0.029 -0.645 -0.957 0.922 -0.487 RESID 99 (Y): -2.633 -0.034 -1.078 0.439 0.466 0.484 RESID 100 (E): -2.341 -0.057 -0.509 0.270 0.032 -0.749 RESID 101 (S): -4.545 0.062 1.075 0.143 0.246 -0.480 RESID 102 (E): -4.408 0.081 1.185 -0.382 -0.320 0.348 RESID 103 (K): -1.509 0.234 -1.690 0.309 0.163 0.156 RESID 104 (D): -0.031 -0.064 -0.202 0.090 0.852 0.869 RESID 105 (E): 4.820 0.042 0.909 0.434 0.314 -0.043 RESID 106 (D): 4.139 -0.393 -0.924 1.177 0.072 1.900 RESID 107 (G): -1.313 ----- 1.170 -0.252 ----- 0.201 RESID 108 (F): 3.705 -0.533 0.436 1.890 -0.810 1.371 RESID 109 (L): -1.473 0.220 -1.018 -0.629 0.973 -0.581 RESID 110 (Y): -1.839 0.335 1.619 0.054 0.481 0.913 RESID 111 (M): -3.962 0.147 1.236 -0.394 -0.718 0.481 RESID 112 (V): 3.953 0.411 1.048 -0.430 0.451 -0.107 RESID 113 (Y): -0.238 0.480 -0.038 -1.000 1.874 -0.123 RESID 114 (A): -3.995 0.188 1.138 -0.416 2.412 -0.129 RESID 115 (S): -1.903 -0.447 -0.690 1.286 2.095 0.995 RESID 116 (Q): -6.744 0.058 -0.126 -1.389 2.417 -0.514 RESID 117 (E): -1.644 0.184 0.033 0.443 0.789 -0.583 RESID 118 (T): 0.494 -0.272 -1.740 -0.445 0.550 -0.192 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 110 Average Difference: 0.340 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 121 Average Difference: 0.022 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 109 Average Difference: -0.126 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 117 Average Difference: -0.019 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 113 Average Difference: -0.295 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 111 Average Difference: -0.103 +/- 0.522 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.332 -0.996 RESID 2 (A): C 177.974 177.974 176.699 1.275 RESID 2 (A): CA 52.785 52.785 51.566 1.220 RESID 2 (A): CB 19.444 19.444 21.370 -1.926 RESID 3 (M): N 119.311 119.311 119.526 -0.215 RESID 3 (M): HA 4.451 4.451 4.693 -0.242 RESID 3 (M): C 176.913 176.913 174.655 2.258 RESID 3 (M): CA 55.679 55.679 55.298 0.381 RESID 3 (M): CB 32.590 32.590 34.984 -2.394 RESID 3 (M): H 8.638 8.638 8.602 0.036 RESID 4 (G): N 110.281 110.281 110.245 0.036 RESID 4 (G): C 174.180 174.180 173.828 0.352 RESID 4 (G): CA 45.495 45.495 44.731 0.764 RESID 4 (G): H 8.552 8.552 8.548 0.004 RESID 5 (K): N 120.818 120.818 125.748 -4.930 RESID 5 (K): HA 4.509 4.509 4.462 0.047 RESID 5 (K): C 177.605 177.605 176.472 1.133 RESID 5 (K): CA 56.134 56.134 54.661 1.473 RESID 5 (K): CB 34.813 34.813 32.927 1.886 RESID 5 (K): H 8.133 8.133 8.270 -0.137 RESID 6 (T): N 114.781 114.781 118.375 -3.594 RESID 6 (T): HA 4.421 4.421 4.293 0.128 RESID 6 (T): C 175.524 175.524 176.001 -0.477 RESID 6 (T): CA 61.127 61.127 62.590 -1.463 RESID 6 (T): CB 69.926 69.926 69.690 0.236 RESID 6 (T): H 8.483 8.483 8.533 -0.050 RESID 7 (F): N 125.552 125.552 122.307 3.245 RESID 7 (F): HA 4.005 4.005 4.119 -0.114 RESID 7 (F): C 177.397 177.397 177.030 0.367 RESID 7 (F): CA 63.393 63.393 61.615 1.778 RESID 7 (F): CB 39.567 39.567 38.503 1.064 RESID 7 (F): H 10.245 10.245 9.107 1.138 RESID 8 (K): N 114.053 114.053 117.432 -3.379 RESID 8 (K): HA 3.835 3.835 3.635 0.200 RESID 8 (K): C 175.520 175.520 178.035 -2.515 RESID 8 (K): CA 59.993 59.993 57.919 2.074 RESID 8 (K): CB 33.689 33.689 31.577 2.112 RESID 8 (K): H 8.775 8.775 7.184 1.591 RESID 9 (Q): N 113.516 113.516 117.542 -4.026 RESID 9 (Q): HA 4.149 4.149 4.098 0.051 RESID 9 (Q): C 177.615 177.615 177.302 0.313 RESID 9 (Q): CA 56.819 56.819 57.951 -1.132 RESID 9 (Q): CB 30.019 30.019 29.383 0.636 RESID 9 (Q): H 7.355 7.355 7.597 -0.242 RESID 10 (R): N 118.294 118.294 115.803 2.491 RESID 10 (R): HA 4.302 4.302 4.197 0.105 RESID 10 (R): C 179.380 179.380 176.707 2.673 RESID 10 (R): CA 57.268 57.268 57.028 0.240 RESID 10 (R): CB 31.642 31.642 30.575 1.067 RESID 10 (R): H 7.936 7.936 7.776 0.160 RESID 11 (R): N 121.137 121.137 119.311 1.826 RESID 11 (R): HA 4.680 4.680 4.551 0.129 RESID 11 (R): CA 53.453 53.453 55.243 -1.790 RESID 11 (R): CB 32.938 32.938 32.545 0.393 RESID 11 (R): H 7.390 7.390 7.470 -0.080 RESID 12 (T): N 116.819 116.819 120.232 -3.413 RESID 12 (T): HA 4.359 4.359 4.305 0.054 RESID 12 (T): C 174.989 174.989 176.544 -1.555 RESID 12 (T): CA 61.748 61.748 62.418 -0.670 RESID 12 (T): CB 71.068 71.068 69.914 1.154 RESID 12 (T): H 8.953 8.953 8.333 0.620 RESID 13 (F): N 123.200 123.200 123.384 -0.184 RESID 13 (F): HA 4.028 4.028 4.180 -0.152 RESID 13 (F): C 176.029 176.029 176.893 -0.864 RESID 13 (F): CA 62.864 62.864 62.487 0.377 RESID 13 (F): CB 39.560 39.560 39.175 0.385 RESID 13 (F): H 9.284 9.284 8.933 0.351 RESID 14 (E): N 115.414 115.414 117.505 -2.091 RESID 14 (E): HA 3.794 3.794 4.030 -0.236 RESID 14 (E): C 180.081 180.081 179.136 0.945 RESID 14 (E): CA 60.619 60.619 59.763 0.856 RESID 14 (E): CB 28.852 28.852 29.068 -0.216 RESID 14 (E): H 8.973 8.973 8.809 0.164 RESID 15 (Q): N 119.276 119.276 118.481 0.795 RESID 15 (Q): HA 4.000 4.000 4.215 -0.215 RESID 15 (Q): C 177.978 177.978 178.494 -0.516 RESID 15 (Q): CA 58.835 58.835 58.160 0.675 RESID 15 (Q): CB 29.370 29.370 28.302 1.068 RESID 15 (Q): H 7.756 7.756 7.849 -0.094 RESID 16 (R): N 121.336 121.336 121.331 0.005 RESID 16 (R): HA 4.270 4.270 4.157 0.113 RESID 16 (R): C 177.416 177.416 178.755 -1.339 RESID 16 (R): CA 61.375 61.375 59.475 1.900 RESID 16 (R): CB 30.605 30.605 30.142 0.463 RESID 16 (R): H 8.645 8.645 8.168 0.477 RESID 17 (V): N 117.630 117.630 116.174 1.456 RESID 17 (V): HA 3.857 3.857 3.888 -0.031 RESID 17 (V): C 179.748 179.748 177.507 2.241 RESID 17 (V): CA 65.726 65.726 65.531 0.195 RESID 17 (V): CB 32.194 32.194 31.510 0.684 RESID 17 (V): H 8.373 8.373 8.402 -0.029 RESID 18 (E): N 120.864 120.864 121.145 -0.281 RESID 18 (E): HA 4.302 4.302 4.007 0.295 RESID 18 (E): C 177.728 177.728 178.459 -0.731 RESID 18 (E): CA 58.486 58.486 59.652 -1.166 RESID 18 (E): CB 29.382 29.382 29.268 0.114 RESID 18 (E): H 7.368 7.368 7.957 -0.589 RESID 19 (D): N 121.425 121.425 120.282 1.143 RESID 19 (D): HA 4.434 4.434 4.460 -0.026 RESID 19 (D): C 179.978 179.978 178.742 1.236 RESID 19 (D): CA 57.422 57.422 57.214 0.208 RESID 19 (D): CB 41.287 41.287 40.819 0.468 RESID 19 (D): H 8.671 8.671 8.166 0.505 RESID 20 (V): N 119.730 119.730 120.031 -0.301 RESID 20 (V): HA 3.205 3.205 3.410 -0.205 RESID 20 (V): C 176.284 176.284 177.929 -1.645 RESID 20 (V): CA 66.315 66.315 66.373 -0.058 RESID 20 (V): CB 31.107 31.107 31.249 -0.142 RESID 20 (V): H 7.999 7.999 8.054 -0.055 RESID 21 (R): N 121.455 121.455 119.918 1.537 RESID 21 (R): HA 3.814 3.814 3.953 -0.139 RESID 21 (R): C 180.120 180.120 178.784 1.336 RESID 21 (R): CA 59.830 59.830 58.990 0.840 RESID 21 (R): CB 29.946 29.946 29.325 0.621 RESID 21 (R): H 8.098 8.098 8.098 0.000 RESID 22 (L): N 117.826 117.826 120.919 -3.093 RESID 22 (L): HA 4.049 4.049 4.010 0.039 RESID 22 (L): C 180.115 180.115 178.241 1.874 RESID 22 (L): CA 57.790 57.790 57.921 -0.131 RESID 22 (L): CB 42.142 42.142 41.778 0.364 RESID 22 (L): H 8.207 8.207 8.117 0.090 RESID 23 (I): N 121.450 121.450 119.760 1.690 RESID 23 (I): HA 4.013 4.013 3.594 0.419 RESID 23 (I): C 178.149 178.149 177.566 0.583 RESID 23 (I): CA 62.171 62.171 64.325 -2.154 RESID 23 (I): CB 38.106 38.106 37.600 0.506 RESID 23 (I): H 8.105 8.105 7.897 0.208 RESID 24 (R): N 121.139 121.139 118.368 2.771 RESID 24 (R): HA 3.987 3.987 4.160 -0.173 RESID 24 (R): C 178.702 178.702 179.071 -0.369 RESID 24 (R): CA 57.718 57.718 59.176 -1.458 RESID 24 (R): CB 28.769 28.769 29.618 -0.849 RESID 24 (R): H 8.601 8.601 8.568 0.033 RESID 25 (E): N 118.054 118.054 118.995 -0.941 RESID 25 (E): HA 4.026 4.026 4.159 -0.133 RESID 25 (E): C 178.492 178.492 178.124 0.368 RESID 25 (E): CA 58.780 58.780 58.323 0.457 RESID 25 (E): CB 30.001 30.001 29.432 0.569 RESID 25 (E): H 7.423 7.423 7.764 -0.341 RESID 26 (Q): N 116.350 116.350 117.517 -1.167 RESID 26 (Q): HA 3.936 3.936 4.029 -0.093 RESID 26 (Q): C 176.305 176.305 177.090 -0.785 RESID 26 (Q): CA 57.503 57.503 57.590 -0.088 RESID 26 (Q): CB 30.207 30.207 29.159 1.048 RESID 26 (Q): H 7.524 7.524 7.641 -0.117 RESID 27 (H): N 116.017 116.017 118.354 -2.337 RESID 27 (H): HA 4.930 4.930 5.043 -0.113 RESID 27 (H): CA 53.054 53.054 52.560 0.494 RESID 27 (H): CB 30.747 30.747 29.646 1.101 RESID 27 (H): H 8.284 8.284 8.199 0.085 RESID 28 (P): HA 4.581 4.581 4.612 -0.031 RESID 28 (P): CA 64.919 64.919 64.840 0.079 RESID 28 (P): CB 32.455 32.455 32.385 0.070 RESID 29 (T): N 107.011 107.011 106.175 0.836 RESID 29 (T): HA 4.599 4.599 4.420 0.178 RESID 29 (T): C 172.884 172.884 174.047 -1.163 RESID 29 (T): CA 60.810 60.810 61.200 -0.390 RESID 29 (T): CB 68.531 68.531 68.322 0.209 RESID 29 (T): H 7.890 7.890 8.088 -0.198 RESID 30 (K): N 117.679 117.679 121.706 -4.027 RESID 30 (K): HA 4.858 4.858 4.861 -0.003 RESID 30 (K): C 174.310 174.310 174.972 -0.662 RESID 30 (K): CA 53.751 53.751 54.056 -0.305 RESID 30 (K): CB 35.804 35.804 34.933 0.871 RESID 30 (K): H 7.441 7.441 7.515 -0.074 RESID 31 (I): N 122.849 122.849 123.502 -0.653 RESID 31 (I): HA 4.105 4.105 4.178 -0.073 RESID 31 (I): CA 54.801 54.801 55.970 -1.169 RESID 31 (I): CB 38.265 38.265 37.591 0.674 RESID 31 (I): H 9.304 9.304 8.957 0.347 RESID 32 (P): HA 5.159 5.159 4.757 0.402 RESID 32 (P): C 174.164 174.164 175.927 -1.763 RESID 32 (P): CA 61.503 61.503 61.976 -0.473 RESID 32 (P): CB 31.145 31.145 30.457 0.688 RESID 33 (V): N 125.606 125.606 120.708 4.898 RESID 33 (V): HA 5.213 5.213 5.174 0.039 RESID 33 (V): C 173.654 173.654 174.044 -0.390 RESID 33 (V): CA 60.044 60.044 59.063 0.981 RESID 33 (V): CB 35.604 35.604 35.665 -0.061 RESID 33 (V): H 9.424 9.424 8.599 0.825 RESID 34 (I): N 128.241 128.241 123.398 4.843 RESID 34 (I): HA 4.833 4.833 4.841 -0.008 RESID 34 (I): C 175.605 175.605 175.188 0.417 RESID 34 (I): CA 56.765 56.765 58.558 -1.793 RESID 34 (I): CB 36.799 36.799 39.284 -2.485 RESID 34 (I): H 8.721 8.721 9.092 -0.371 RESID 35 (I): N 125.650 125.650 127.675 -2.025 RESID 35 (I): HA 4.836 4.836 4.906 -0.070 RESID 35 (I): C 174.887 174.887 174.305 0.582 RESID 35 (I): CA 60.945 60.945 60.318 0.627 RESID 35 (I): CB 39.210 39.210 39.930 -0.720 RESID 35 (I): H 9.034 9.034 9.170 -0.136 RESID 36 (E): N 122.657 122.657 126.920 -4.263 RESID 36 (E): HA 4.861 4.861 4.934 -0.073 RESID 36 (E): C 173.848 173.848 174.788 -0.940 RESID 36 (E): CA 53.932 53.932 53.934 -0.002 RESID 36 (E): CB 35.282 35.282 34.609 0.673 RESID 36 (E): H 8.303 8.303 8.502 -0.199 RESID 37 (R): N 123.228 123.228 127.041 -3.813 RESID 37 (R): HA 2.726 2.726 3.791 -1.065 RESID 37 (R): C 176.359 176.359 175.943 0.416 RESID 37 (R): CA 56.359 56.359 56.122 0.237 RESID 37 (R): CB 31.341 31.341 30.889 0.452 RESID 37 (R): H 8.856 8.856 8.752 0.104 RESID 38 (Y): N 128.981 128.981 127.630 1.351 RESID 38 (Y): HA 4.352 4.352 4.259 0.093 RESID 38 (Y): C 177.316 177.316 176.702 0.614 RESID 38 (Y): CA 57.712 57.712 57.996 -0.284 RESID 38 (Y): CB 39.472 39.472 40.026 -0.554 RESID 38 (Y): H 8.628 8.628 8.421 0.207 RESID 39 (K): N 130.635 130.635 126.364 4.271 RESID 39 (K): HA 3.822 3.822 3.891 -0.069 RESID 39 (K): CA 58.887 58.887 58.520 0.367 RESID 39 (K): CB 31.771 31.771 31.918 -0.147 RESID 39 (K): H 8.594 8.594 8.326 0.268 RESID 40 (G): C 173.447 173.447 173.798 -0.351 RESID 40 (G): CA 44.663 44.663 44.170 0.493 RESID 40 (G): H 5.188 5.188 6.885 -1.697 RESID 41 (E): N 122.836 122.836 120.933 1.903 RESID 41 (E): HA 4.257 4.257 4.279 -0.022 RESID 41 (E): C 176.524 176.524 176.114 0.410 RESID 41 (E): CA 56.525 56.525 56.801 -0.276 RESID 41 (E): CB 30.985 30.985 29.877 1.108 RESID 41 (E): H 7.380 7.380 7.494 -0.114 RESID 42 (K): N 124.040 124.040 125.294 -1.254 RESID 42 (K): HA 4.675 4.675 4.460 0.215 RESID 42 (K): C 177.538 177.538 176.825 0.713 RESID 42 (K): CA 55.840 55.840 56.665 -0.825 RESID 42 (K): CB 34.979 34.979 32.937 2.042 RESID 42 (K): H 9.034 9.034 8.392 0.642 RESID 43 (Q): N 119.259 119.259 119.395 -0.136 RESID 43 (Q): HA 4.542 4.542 4.404 0.138 RESID 43 (Q): C 177.336 177.336 176.228 1.108 RESID 43 (Q): CA 57.673 57.673 57.275 0.398 RESID 43 (Q): CB 30.782 30.782 30.146 0.636 RESID 43 (Q): H 8.435 8.435 8.810 -0.375 RESID 44 (L): N 120.760 120.760 122.956 -2.196 RESID 44 (L): HA 4.695 4.695 4.727 -0.032 RESID 44 (L): CA 53.245 53.245 52.631 0.614 RESID 44 (L): CB 43.596 43.596 42.017 1.579 RESID 44 (L): H 9.126 9.126 8.373 0.753 RESID 45 (P): HA 4.717 4.717 4.527 0.190 RESID 45 (P): C 175.797 175.797 176.185 -0.388 RESID 45 (P): CA 62.111 62.111 62.261 -0.150 RESID 45 (P): CB 32.592 32.592 32.415 0.177 RESID 46 (V): N 119.052 119.052 119.997 -0.945 RESID 46 (V): HA 3.867 3.867 4.762 -0.895 RESID 46 (V): C 175.640 175.640 176.074 -0.434 RESID 46 (V): CA 62.944 62.944 60.702 2.242 RESID 46 (V): CB 32.799 32.799 33.813 -1.014 RESID 46 (V): H 8.543 8.543 8.107 0.436 RESID 47 (L): N 130.203 130.203 125.470 4.733 RESID 47 (L): HA 4.309 4.309 4.592 -0.283 RESID 47 (L): C 176.198 176.198 177.621 -1.423 RESID 47 (L): CA 55.006 55.006 54.952 0.054 RESID 47 (L): CB 43.832 43.832 42.200 1.632 RESID 47 (L): H 7.799 7.799 8.494 -0.695 RESID 48 (D): N 122.403 122.403 121.506 0.897 RESID 48 (D): HA 4.263 4.263 4.499 -0.236 RESID 48 (D): C 175.294 175.294 176.194 -0.900 RESID 48 (D): CA 55.832 55.832 55.628 0.204 RESID 48 (D): CB 40.184 40.184 41.615 -1.431 RESID 48 (D): H 8.780 8.780 8.703 0.077 RESID 49 (K): N 119.569 119.569 116.779 2.790 RESID 49 (K): HA 4.585 4.585 4.516 0.069 RESID 49 (K): C 174.678 174.678 175.778 -1.100 RESID 49 (K): CA 53.652 53.652 54.978 -1.327 RESID 49 (K): CB 35.945 35.945 34.324 1.621 RESID 49 (K): H 7.280 7.280 7.502 -0.222 RESID 50 (T): N 110.862 110.862 113.942 -3.080 RESID 50 (T): HA 4.811 4.811 4.731 0.080 RESID 50 (T): C 172.425 172.425 173.935 -1.510 RESID 50 (T): CA 62.645 62.645 62.291 0.354 RESID 50 (T): CB 71.648 71.648 70.274 1.374 RESID 50 (T): H 8.042 8.042 8.137 -0.095 RESID 51 (K): N 120.008 120.008 121.892 -1.884 RESID 51 (K): HA 4.625 4.625 4.787 -0.162 RESID 51 (K): C 175.082 175.082 175.640 -0.558 RESID 51 (K): CA 54.704 54.704 55.545 -0.841 RESID 51 (K): CB 32.376 32.376 33.944 -1.568 RESID 51 (K): H 7.119 7.119 7.445 -0.326 RESID 52 (F): N 122.640 122.640 121.890 0.750 RESID 52 (F): HA 5.337 5.337 4.700 0.637 RESID 52 (F): C 174.213 174.213 173.946 0.267 RESID 52 (F): CA 56.611 56.611 56.812 -0.201 RESID 52 (F): CB 43.140 43.140 42.929 0.210 RESID 52 (F): H 9.709 9.709 9.158 0.551 RESID 53 (L): N 122.157 122.157 123.669 -1.512 RESID 53 (L): HA 4.947 4.947 4.941 0.006 RESID 53 (L): C 175.769 175.769 175.545 0.224 RESID 53 (L): CA 52.957 52.957 53.694 -0.737 RESID 53 (L): CB 44.415 44.415 43.815 0.600 RESID 53 (L): H 8.959 8.959 8.427 0.532 RESID 54 (V): N 124.919 124.919 120.983 3.936 RESID 54 (V): HA 4.559 4.559 4.758 -0.199 RESID 54 (V): CA 59.130 59.130 57.487 1.643 RESID 54 (V): CB 34.968 34.968 33.864 1.105 RESID 54 (V): H 8.922 8.922 8.528 0.394 RESID 55 (P): HA 4.441 4.441 4.691 -0.250 RESID 55 (P): C 176.594 176.594 177.964 -1.370 RESID 55 (P): CA 64.315 64.315 62.383 1.932 RESID 55 (P): CB 32.665 32.665 32.243 0.422 RESID 56 (D): N 120.522 120.522 121.241 -0.719 RESID 56 (D): HA 3.862 3.862 4.268 -0.406 RESID 56 (D): C 175.809 175.809 176.484 -0.675 RESID 56 (D): CA 56.749 56.749 56.433 0.316 RESID 56 (D): CB 40.510 40.510 40.302 0.208 RESID 56 (D): H 8.347 8.347 8.742 -0.395 RESID 57 (H): N 113.482 113.482 112.746 0.736 RESID 57 (H): HA 4.720 4.720 4.727 -0.007 RESID 57 (H): C 176.507 176.507 175.257 1.250 RESID 57 (H): CA 55.589 55.589 55.404 0.185 RESID 57 (H): CB 30.643 30.643 30.129 0.514 RESID 57 (H): H 7.557 7.557 7.755 -0.198 RESID 58 (V): N 123.279 123.279 117.255 6.024 RESID 58 (V): HA 3.836 3.836 4.399 -0.563 RESID 58 (V): C 175.019 175.019 174.862 0.157 RESID 58 (V): CA 62.823 62.823 61.247 1.576 RESID 58 (V): CB 32.310 32.310 33.279 -0.969 RESID 58 (V): H 7.345 7.345 7.236 0.109 RESID 59 (N): N 123.781 123.781 118.728 5.053 RESID 59 (N): HA 5.126 5.126 5.476 -0.350 RESID 59 (N): C 176.558 176.558 176.976 -0.418 RESID 59 (N): CA 51.485 51.485 51.383 0.102 RESID 59 (N): CB 40.107 40.107 41.272 -1.165 RESID 59 (N): H 8.735 8.735 8.811 -0.076 RESID 60 (M): N 117.453 117.453 117.798 -0.345 RESID 60 (M): HA 4.395 4.395 4.094 0.301 RESID 60 (M): C 178.144 178.144 178.112 0.032 RESID 60 (M): CA 57.097 57.097 59.976 -2.879 RESID 60 (M): CB 30.140 30.140 32.187 -2.047 RESID 60 (M): H 8.227 8.227 8.344 -0.117 RESID 61 (S): N 114.216 114.216 115.226 -1.010 RESID 61 (S): HA 4.111 4.111 4.099 0.012 RESID 61 (S): C 177.335 177.335 176.407 0.928 RESID 61 (S): CA 61.590 61.590 62.720 -1.130 RESID 61 (S): CB 62.402 62.402 62.781 -0.379 RESID 61 (S): H 8.464 8.464 8.613 -0.149 RESID 62 (E): N 123.004 123.004 121.639 1.365 RESID 62 (E): HA 4.047 4.047 4.120 -0.073 RESID 62 (E): C 178.686 178.686 178.591 0.095 RESID 62 (E): CA 58.625 58.625 58.878 -0.253 RESID 62 (E): CB 29.654 29.654 28.994 0.659 RESID 62 (E): H 7.994 7.994 7.708 0.286 RESID 63 (L): N 120.818 120.818 122.491 -1.673 RESID 63 (L): HA 3.965 3.965 3.957 0.008 RESID 63 (L): C 178.046 178.046 178.722 -0.676 RESID 63 (L): CA 57.920 57.920 58.027 -0.107 RESID 63 (L): CB 41.624 41.624 41.520 0.104 RESID 63 (L): H 8.130 8.130 7.907 0.223 RESID 64 (I): N 118.528 118.528 119.466 -0.938 RESID 64 (I): HA 3.369 3.369 3.530 -0.161 RESID 64 (I): C 177.127 177.127 177.687 -0.560 RESID 64 (I): CA 66.678 66.678 65.907 0.770 RESID 64 (I): CB 38.444 38.444 37.656 0.788 RESID 64 (I): H 8.488 8.488 8.490 -0.002 RESID 65 (K): N 118.336 118.336 120.820 -2.484 RESID 65 (K): HA 3.701 3.701 3.951 -0.250 RESID 65 (K): C 179.291 179.291 179.018 0.273 RESID 65 (K): CA 60.440 60.440 60.094 0.346 RESID 65 (K): CB 32.371 32.371 32.366 0.005 RESID 65 (K): H 7.347 7.347 7.912 -0.565 RESID 66 (I): N 120.171 120.171 120.090 0.081 RESID 66 (I): HA 3.578 3.578 3.614 -0.036 RESID 66 (I): C 178.873 178.873 178.235 0.638 RESID 66 (I): CA 65.160 65.160 65.344 -0.183 RESID 66 (I): CB 38.633 38.633 37.861 0.772 RESID 66 (I): H 7.901 7.901 8.359 -0.458 RESID 67 (I): N 121.185 121.185 120.239 0.946 RESID 67 (I): HA 3.446 3.446 3.534 -0.088 RESID 67 (I): C 177.150 177.150 177.838 -0.688 RESID 67 (I): CA 62.806 62.806 64.052 -1.246 RESID 67 (I): CB 34.995 34.995 36.977 -1.982 RESID 67 (I): H 8.290 8.290 8.183 0.107 RESID 68 (R): N 119.173 119.173 119.063 0.110 RESID 68 (R): HA 2.931 2.931 3.708 -0.777 RESID 68 (R): C 178.496 178.496 178.685 -0.189 RESID 68 (R): CA 60.636 60.636 59.859 0.777 RESID 68 (R): CB 30.440 30.440 29.781 0.659 RESID 68 (R): H 8.438 8.438 8.434 0.004 RESID 69 (R): N 116.511 116.511 119.635 -3.124 RESID 69 (R): HA 4.134 4.134 3.965 0.169 RESID 69 (R): C 180.262 180.262 179.104 1.158 RESID 69 (R): CA 58.707 58.707 59.749 -1.042 RESID 69 (R): CB 29.953 29.953 30.266 -0.313 RESID 69 (R): H 7.497 7.497 8.552 -1.055 RESID 70 (R): N 123.297 123.297 119.661 3.636 RESID 70 (R): HA 4.016 4.016 4.128 -0.112 RESID 70 (R): C 178.700 178.700 178.222 0.478 RESID 70 (R): CA 59.460 59.460 58.588 0.872 RESID 70 (R): CB 30.312 30.312 29.725 0.587 RESID 70 (R): H 8.075 8.075 7.947 0.128 RESID 71 (L): N 116.829 116.829 119.080 -2.251 RESID 71 (L): HA 4.065 4.065 4.284 -0.219 RESID 71 (L): C 174.956 174.956 175.840 -0.884 RESID 71 (L): CA 55.126 55.126 54.670 0.456 RESID 71 (L): CB 43.246 43.246 42.256 0.990 RESID 71 (L): H 7.719 7.719 8.148 -0.429 RESID 72 (Q): N 114.991 114.991 114.817 0.174 RESID 72 (Q): HA 3.836 3.836 3.900 -0.064 RESID 72 (Q): C 175.683 175.683 175.262 0.421 RESID 72 (Q): CA 56.325 56.325 56.356 -0.031 RESID 72 (Q): CB 26.004 26.004 25.710 0.294 RESID 72 (Q): H 7.744 7.744 7.429 0.315 RESID 73 (L): N 115.045 115.045 119.503 -4.458 RESID 73 (L): HA 4.236 4.236 4.074 0.162 RESID 73 (L): C 178.762 178.762 176.990 1.772 RESID 73 (L): CA 54.386 54.386 55.199 -0.813 RESID 73 (L): CB 42.091 42.091 41.758 0.333 RESID 73 (L): H 7.500 7.500 7.830 -0.330 RESID 74 (N): N 121.700 121.700 123.081 -1.381 RESID 74 (N): HA 4.690 4.690 4.515 0.175 RESID 74 (N): C 176.617 176.617 176.214 0.403 RESID 74 (N): CA 52.685 52.685 53.898 -1.213 RESID 74 (N): CB 39.598 39.598 39.553 0.045 RESID 74 (N): H 9.045 9.045 8.658 0.387 RESID 75 (A): N 123.952 123.952 124.012 -0.060 RESID 75 (A): HA 3.964 3.964 4.261 -0.297 RESID 75 (A): C 178.131 178.131 177.984 0.147 RESID 75 (A): CA 54.868 54.868 54.029 0.840 RESID 75 (A): CB 18.718 18.718 19.122 -0.404 RESID 75 (A): H 8.784 8.784 8.501 0.283 RESID 76 (N): N 112.295 112.295 115.185 -2.890 RESID 76 (N): HA 4.580 4.580 4.643 -0.062 RESID 76 (N): C 175.448 175.448 175.080 0.368 RESID 76 (N): CA 53.214 53.214 53.660 -0.446 RESID 76 (N): CB 38.320 38.320 38.578 -0.258 RESID 76 (N): H 8.391 8.391 8.488 -0.097 RESID 77 (Q): N 120.577 120.577 118.294 2.283 RESID 77 (Q): HA 4.273 4.273 4.614 -0.341 RESID 77 (Q): C 175.045 175.045 173.865 1.180 RESID 77 (Q): CA 55.805 55.805 54.903 0.902 RESID 77 (Q): CB 30.157 30.157 31.162 -1.005 RESID 77 (Q): H 7.552 7.552 7.594 -0.042 RESID 78 (A): N 130.670 130.670 124.002 6.668 RESID 78 (A): HA 4.171 4.171 4.473 -0.302 RESID 78 (A): C 176.512 176.512 176.175 0.337 RESID 78 (A): CA 52.842 52.842 51.399 1.443 RESID 78 (A): CB 20.060 20.060 20.590 -0.530 RESID 78 (A): H 8.799 8.799 8.292 0.507 RESID 79 (F): N 119.325 119.325 115.389 3.936 RESID 79 (F): HA 4.434 4.434 4.635 -0.201 RESID 79 (F): C 171.726 171.726 172.876 -1.150 RESID 79 (F): CA 59.145 59.145 56.392 2.753 RESID 79 (F): CB 42.171 42.171 40.808 1.363 RESID 79 (F): H 7.664 7.664 7.925 -0.261 RESID 80 (F): N 126.314 126.314 117.231 9.083 RESID 80 (F): HA 4.392 4.392 4.671 -0.279 RESID 80 (F): C 177.169 177.169 173.316 3.853 RESID 80 (F): CA 56.653 56.653 56.392 0.261 RESID 80 (F): CB 41.933 41.933 42.933 -1.000 RESID 80 (F): H 8.508 8.508 9.063 -0.555 RESID 81 (L): N 121.426 121.426 121.327 0.099 RESID 81 (L): HA 4.851 4.851 5.245 -0.394 RESID 81 (L): C 174.488 174.488 175.074 -0.586 RESID 81 (L): CA 53.197 53.197 53.796 -0.599 RESID 81 (L): CB 45.100 45.100 45.157 -0.057 RESID 81 (L): H 8.229 8.229 8.679 -0.450 RESID 82 (L): N 125.155 125.155 127.591 -2.436 RESID 82 (L): HA 4.833 4.833 4.615 0.218 RESID 82 (L): C 177.166 177.166 175.305 1.861 RESID 82 (L): CA 54.197 54.197 54.141 0.056 RESID 82 (L): CB 43.442 43.442 43.719 -0.277 RESID 82 (L): H 9.400 9.400 9.264 0.136 RESID 83 (V): N 123.886 123.886 123.358 0.528 RESID 83 (V): HA 4.379 4.379 4.286 0.093 RESID 83 (V): C 175.810 175.810 176.894 -1.084 RESID 83 (V): CA 61.677 61.677 62.375 -0.698 RESID 83 (V): CB 33.758 33.758 31.305 2.453 RESID 83 (V): H 8.721 8.721 8.644 0.077 RESID 84 (N): N 126.474 126.474 126.645 -0.171 RESID 84 (N): HA 4.396 4.396 4.544 -0.148 RESID 84 (N): C 175.164 175.164 174.972 0.192 RESID 84 (N): CA 54.738 54.738 55.275 -0.537 RESID 84 (N): CB 37.950 37.950 38.185 -0.235 RESID 84 (N): H 9.707 9.707 9.720 -0.013 RESID 85 (G): N 101.296 101.296 104.989 -3.693 RESID 85 (G): C 173.680 173.680 173.216 0.464 RESID 85 (G): CA 45.603 45.603 44.726 0.877 RESID 85 (G): H 8.644 8.644 8.229 0.415 RESID 86 (H): N 117.238 117.238 119.367 -2.129 RESID 86 (H): HA 5.017 5.017 4.815 0.202 RESID 86 (H): C 173.841 173.841 173.863 -0.022 RESID 86 (H): CA 53.796 53.796 54.524 -0.728 RESID 86 (H): CB 31.280 31.280 31.945 -0.665 RESID 86 (H): H 7.918 7.918 8.320 -0.402 RESID 87 (S): N 118.179 118.179 120.163 -1.984 RESID 87 (S): HA 4.699 4.699 4.598 0.101 RESID 87 (S): C 175.904 175.904 174.514 1.390 RESID 87 (S): CA 58.271 58.271 58.149 0.122 RESID 87 (S): CB 63.735 63.735 62.079 1.656 RESID 87 (S): H 8.977 8.977 8.867 0.110 RESID 88 (M): N 125.472 125.472 122.512 2.960 RESID 88 (M): HA 4.830 4.830 4.657 0.173 RESID 88 (M): C 176.419 176.419 175.087 1.332 RESID 88 (M): CA 54.899 54.899 55.413 -0.513 RESID 88 (M): CB 33.336 33.336 33.457 -0.121 RESID 88 (M): H 9.184 9.184 8.188 0.996 RESID 89 (V): N 120.747 120.747 120.760 -0.013 RESID 89 (V): HA 4.232 4.232 4.372 -0.140 RESID 89 (V): C 175.958 175.958 175.659 0.299 RESID 89 (V): CA 63.154 63.154 61.346 1.808 RESID 89 (V): CB 31.878 31.878 33.321 -1.443 RESID 89 (V): H 8.233 8.233 7.550 0.683 RESID 90 (S): N 117.362 117.362 121.265 -3.903 RESID 90 (S): HA 4.590 4.590 4.409 0.181 RESID 90 (S): C 175.741 175.741 174.880 0.861 RESID 90 (S): CA 57.717 57.717 58.895 -1.178 RESID 90 (S): CB 63.223 63.223 63.833 -0.610 RESID 90 (S): H 8.482 8.482 8.499 -0.017 RESID 91 (V): N 120.466 120.466 121.021 -0.555 RESID 91 (V): HA 4.047 4.047 3.975 0.072 RESID 91 (V): C 176.329 176.329 176.545 -0.216 RESID 91 (V): CA 63.492 63.492 64.187 -0.695 RESID 91 (V): CB 32.568 32.568 31.817 0.751 RESID 91 (V): H 8.188 8.188 8.292 -0.104 RESID 92 (S): N 116.398 116.398 112.787 3.611 RESID 92 (S): HA 4.636 4.636 4.842 -0.206 RESID 92 (S): C 174.159 174.159 174.263 -0.104 RESID 92 (S): CA 57.805 57.805 57.922 -0.117 RESID 92 (S): CB 63.046 63.046 63.639 -0.593 RESID 92 (S): H 8.370 8.370 7.904 0.466 RESID 93 (T): N 119.211 119.211 120.153 -0.942 RESID 93 (T): HA 4.484 4.484 4.278 0.206 RESID 93 (T): CA 60.884 60.884 63.128 -2.244 RESID 93 (T): CB 70.609 70.609 68.952 1.657 RESID 93 (T): H 7.416 7.416 7.544 -0.128 RESID 94 (P): HA 4.440 4.440 4.609 -0.169 RESID 94 (P): C 178.775 178.775 177.358 1.417 RESID 94 (P): CA 62.943 62.943 62.443 0.500 RESID 94 (P): CB 32.649 32.649 32.438 0.211 RESID 95 (I): N 124.174 124.174 124.235 -0.061 RESID 95 (I): HA 3.949 3.949 3.848 0.101 RESID 95 (I): C 176.498 176.498 177.147 -0.649 RESID 95 (I): CA 63.904 63.904 62.197 1.707 RESID 95 (I): CB 38.182 38.182 38.164 0.018 RESID 95 (I): H 9.305 9.305 8.652 0.653 RESID 96 (S): N 116.920 116.920 115.830 1.090 RESID 96 (S): HA 4.029 4.029 4.215 -0.186 RESID 96 (S): C 176.574 176.574 176.211 0.363 RESID 96 (S): CA 61.356 61.356 62.215 -0.859 RESID 96 (S): CB 61.723 61.723 62.985 -1.262 RESID 96 (S): H 8.335 8.335 8.409 -0.074 RESID 97 (E): N 123.255 123.255 122.052 1.203 RESID 97 (E): HA 4.278 4.278 4.215 0.063 RESID 97 (E): C 179.716 179.716 178.932 0.784 RESID 97 (E): CA 58.792 58.792 58.992 -0.200 RESID 97 (E): CB 29.562 29.562 29.095 0.467 RESID 97 (E): H 7.376 7.376 7.760 -0.384 RESID 98 (V): N 121.137 121.137 120.852 0.285 RESID 98 (V): HA 3.802 3.802 3.629 0.173 RESID 98 (V): C 177.637 177.637 178.045 -0.408 RESID 98 (V): CA 65.824 65.824 66.701 -0.877 RESID 98 (V): CB 32.154 32.154 31.696 0.458 RESID 98 (V): H 7.387 7.387 7.776 -0.389 RESID 99 (Y): N 118.927 118.927 121.237 -2.310 RESID 99 (Y): HA 3.990 3.990 4.052 -0.062 RESID 99 (Y): C 176.081 176.081 177.047 -0.966 RESID 99 (Y): CA 62.223 62.223 61.025 1.198 RESID 99 (Y): CB 38.982 38.982 38.413 0.570 RESID 99 (Y): H 9.048 9.048 8.360 0.688 RESID 100 (E): N 113.894 113.894 116.828 -2.934 RESID 100 (E): HA 3.846 3.846 3.739 0.107 RESID 100 (E): C 177.989 177.989 178.575 -0.586 RESID 100 (E): CA 59.087 59.087 58.632 0.455 RESID 100 (E): CB 29.382 29.382 29.025 0.357 RESID 100 (E): H 7.422 7.422 8.100 -0.678 RESID 101 (S): N 108.991 108.991 113.300 -4.309 RESID 101 (S): HA 4.524 4.524 4.437 0.087 RESID 101 (S): C 176.628 176.628 175.558 1.070 RESID 101 (S): CA 60.349 60.349 59.885 0.464 RESID 101 (S): CB 64.741 64.741 63.781 0.960 RESID 101 (S): H 7.424 7.424 7.780 -0.356 RESID 102 (E): N 116.533 116.533 119.351 -2.818 RESID 102 (E): HA 4.744 4.744 4.601 0.143 RESID 102 (E): C 176.774 176.774 175.567 1.207 RESID 102 (E): CA 55.581 55.581 56.007 -0.426 RESID 102 (E): CB 30.697 30.697 31.056 -0.359 RESID 102 (E): H 8.487 8.487 8.094 0.393 RESID 103 (K): N 118.370 118.370 119.572 -1.202 RESID 103 (K): HA 4.178 4.178 4.015 0.163 RESID 103 (K): C 175.018 175.018 176.658 -1.640 RESID 103 (K): CA 57.329 57.329 56.923 0.406 RESID 103 (K): CB 32.186 32.186 32.039 0.147 RESID 103 (K): H 7.831 7.831 7.655 0.176 RESID 104 (D): N 123.500 123.500 123.711 -0.211 RESID 104 (D): HA 4.755 4.755 4.808 -0.053 RESID 104 (D): C 177.383 177.383 177.852 -0.469 RESID 104 (D): CA 53.846 53.846 52.709 1.137 RESID 104 (D): CB 43.411 43.411 43.082 0.329 RESID 104 (D): H 9.041 9.041 8.218 0.823 RESID 105 (E): N 125.448 125.448 121.218 4.230 RESID 105 (E): HA 4.180 4.180 4.149 0.031 RESID 105 (E): C 177.519 177.519 176.522 0.997 RESID 105 (E): CA 59.529 59.529 58.987 0.542 RESID 105 (E): CB 30.044 30.044 29.781 0.263 RESID 105 (E): H 8.906 8.906 8.888 0.018 RESID 106 (D): N 118.824 118.824 116.883 1.941 RESID 106 (D): HA 4.179 4.179 4.482 -0.303 RESID 106 (D): C 176.223 176.223 176.874 -0.651 RESID 106 (D): CA 54.756 54.756 54.247 0.509 RESID 106 (D): CB 39.999 39.999 40.471 -0.472 RESID 106 (D): H 10.036 10.036 8.136 1.900 RESID 107 (G): N 105.866 105.866 106.236 -0.370 RESID 107 (G): C 175.136 175.136 173.806 1.330 RESID 107 (G): CA 45.222 45.222 45.579 -0.357 RESID 107 (G): H 8.001 8.001 7.791 0.210 RESID 108 (F): N 123.820 123.820 120.310 3.510 RESID 108 (F): HA 4.662 4.662 4.982 -0.320 RESID 108 (F): C 174.899 174.899 174.576 0.323 RESID 108 (F): CA 60.238 60.238 57.789 2.449 RESID 108 (F): CB 40.365 40.365 40.944 -0.579 RESID 108 (F): H 9.912 9.912 7.785 2.127 RESID 109 (L): N 120.130 120.130 122.711 -2.581 RESID 109 (L): HA 5.030 5.030 4.864 0.166 RESID 109 (L): C 173.916 173.916 174.815 -0.899 RESID 109 (L): CA 53.424 53.424 53.757 -0.333 RESID 109 (L): CB 45.203 45.203 43.983 1.220 RESID 109 (L): H 7.997 7.997 8.663 -0.666 RESID 110 (Y): N 126.579 126.579 125.293 1.286 RESID 110 (Y): HA 5.003 5.003 4.631 0.372 RESID 110 (Y): C 176.671 176.671 174.866 1.805 RESID 110 (Y): CA 59.058 59.058 58.737 0.321 RESID 110 (Y): CB 39.556 39.556 39.055 0.501 RESID 110 (Y): H 9.377 9.377 9.023 0.354 RESID 111 (M): N 119.240 119.240 122.806 -3.566 RESID 111 (M): HA 5.486 5.486 5.209 0.277 RESID 111 (M): C 175.695 175.695 174.522 1.173 RESID 111 (M): CA 54.124 54.124 54.657 -0.533 RESID 111 (M): CB 36.960 36.960 36.979 -0.019 RESID 111 (M): H 9.658 9.658 8.870 0.788 RESID 112 (V): N 119.865 119.865 119.279 0.586 RESID 112 (V): HA 5.963 5.963 5.607 0.356 RESID 112 (V): C 175.058 175.058 174.348 0.710 RESID 112 (V): CA 58.911 58.911 59.439 -0.528 RESID 112 (V): CB 36.051 36.051 34.518 1.533 RESID 112 (V): H 8.794 8.794 9.118 -0.324 RESID 113 (Y): N 119.664 119.664 121.055 -1.391 RESID 113 (Y): HA 6.118 6.118 5.664 0.454 RESID 113 (Y): C 173.375 173.375 173.517 -0.142 RESID 113 (Y): CA 54.153 54.153 55.315 -1.162 RESID 113 (Y): CB 43.312 43.312 41.975 1.337 RESID 113 (Y): H 8.315 8.315 8.699 -0.384 RESID 114 (A): N 119.763 119.763 122.173 -2.410 RESID 114 (A): HA 4.800 4.800 4.835 -0.035 RESID 114 (A): C 176.216 176.216 175.157 1.059 RESID 114 (A): CA 51.132 51.132 51.880 -0.748 RESID 114 (A): CB 24.596 24.596 22.217 2.379 RESID 114 (A): H 8.465 8.465 8.933 -0.468 RESID 115 (S): N 114.763 114.763 115.932 -1.169 RESID 115 (S): HA 4.496 4.496 4.895 -0.399 RESID 115 (S): C 172.671 172.671 173.679 -1.008 RESID 115 (S): CA 58.651 58.651 57.445 1.206 RESID 115 (S): CB 63.526 63.526 61.629 1.897 RESID 115 (S): H 9.915 9.915 8.934 0.981 RESID 116 (Q): N 116.611 116.611 124.750 -8.139 RESID 116 (Q): HA 4.484 4.484 4.551 -0.067 RESID 116 (Q): C 172.733 172.733 173.975 -1.242 RESID 116 (Q): CA 53.926 53.926 56.053 -2.127 RESID 116 (Q): CB 32.358 32.358 31.444 0.914 RESID 116 (Q): H 7.219 7.219 7.842 -0.623 RESID 117 (E): N 117.623 117.623 123.068 -5.445 RESID 117 (E): HA 3.287 3.287 2.961 0.326 RESID 117 (E): C 175.168 175.168 175.406 -0.238 RESID 117 (E): CA 56.882 56.882 57.328 -0.446 RESID 117 (E): CB 30.522 30.522 29.694 0.828 RESID 117 (E): H 7.882 7.882 8.480 -0.598 RESID 118 (T): N 109.820 109.820 108.479 1.341 RESID 118 (T): HA 4.066 4.066 4.330 -0.264 RESID 118 (T): C 172.355 172.355 173.671 -1.316 RESID 118 (T): CA 60.029 60.029 60.674 -0.645 RESID 118 (T): CB 70.480 70.480 69.987 0.493 RESID 118 (T): H 6.992 6.992 7.270 -0.278 N HA C CA CB H RESID 3 (M): -0.215 -0.242 2.258 0.381 -2.394 0.036 RESID 4 (G): 0.036 ----- 0.352 0.764 ----- 0.004 RESID 5 (K): -4.930 0.047 1.133 1.473 1.886 -0.137 RESID 6 (T): -3.594 0.128 -0.477 -1.463 0.236 -0.050 RESID 7 (F): 3.245 -0.114 0.367 1.778 1.064 1.138 RESID 8 (K): -3.379 0.200 -2.515 2.074 2.112 1.591 RESID 9 (Q): -4.026 0.051 0.313 -1.132 0.636 -0.242 RESID 10 (R): 2.491 0.105 2.673 0.240 1.067 0.160 RESID 11 (R): 1.826 0.129 ----- -1.790 0.393 -0.080 RESID 12 (T): -3.413 0.054 -1.555 -0.670 1.154 0.620 RESID 13 (F): -0.184 -0.152 -0.864 0.377 0.385 0.351 RESID 14 (E): -2.091 -0.236 0.945 0.856 -0.216 0.164 RESID 15 (Q): 0.795 -0.215 -0.516 0.675 1.068 -0.094 RESID 16 (R): 0.005 0.113 -1.339 1.900 0.463 0.477 RESID 17 (V): 1.456 -0.031 2.241 0.195 0.684 -0.029 RESID 18 (E): -0.281 0.295 -0.731 -1.166 0.114 -0.589 RESID 19 (D): 1.143 -0.026 1.236 0.208 0.468 0.505 RESID 20 (V): -0.301 -0.205 -1.645 -0.058 -0.142 -0.055 RESID 21 (R): 1.537 -0.139 1.336 0.840 0.621 0.000 RESID 22 (L): -3.093 0.039 1.874 -0.131 0.364 0.090 RESID 23 (I): 1.690 0.419 0.583 -2.154 0.506 0.208 RESID 24 (R): 2.771 -0.173 -0.369 -1.458 -0.849 0.033 RESID 25 (E): -0.941 -0.133 0.368 0.457 0.569 -0.341 RESID 26 (Q): -1.167 -0.093 -0.785 -0.088 1.048 -0.117 RESID 27 (H): -2.337 -0.113 ----- 0.494 1.101 0.085 RESID 28 (P): ----- -0.031 ----- 0.079 0.070 ----- RESID 29 (T): 0.836 0.178 -1.163 -0.390 0.209 -0.198 RESID 30 (K): -4.027 -0.003 -0.662 -0.305 0.871 -0.074 RESID 31 (I): -0.653 -0.073 ----- -1.169 0.674 0.347 RESID 32 (P): ----- 0.402 -1.763 -0.473 0.688 ----- RESID 33 (V): 4.898 0.039 -0.390 0.981 -0.061 0.825 RESID 34 (I): 4.843 -0.008 0.417 -1.793 -2.485 -0.371 RESID 35 (I): -2.025 -0.070 0.582 0.627 -0.720 -0.136 RESID 36 (E): -4.263 -0.073 -0.940 -0.002 0.673 -0.199 RESID 37 (R): -3.813 -1.065 0.416 0.237 0.452 0.104 RESID 38 (Y): 1.351 0.093 0.614 -0.284 -0.554 0.207 RESID 39 (K): 4.271 -0.069 ----- 0.367 -0.147 0.268 RESID 40 (G): ----- ----- -0.351 0.493 ----- -1.697 RESID 41 (E): 1.903 -0.022 0.410 -0.276 1.108 -0.114 RESID 42 (K): -1.254 0.215 0.713 -0.825 2.042 0.642 RESID 43 (Q): -0.136 0.138 1.108 0.398 0.636 -0.375 RESID 44 (L): -2.196 -0.032 ----- 0.614 1.579 0.753 RESID 45 (P): ----- 0.190 -0.388 -0.150 0.177 ----- RESID 46 (V): -0.945 -0.895 -0.434 2.242 -1.014 0.436 RESID 47 (L): 4.733 -0.283 -1.423 0.054 1.632 -0.695 RESID 48 (D): 0.897 -0.236 -0.900 0.204 -1.431 0.077 RESID 49 (K): 2.790 0.069 -1.100 -1.327 1.621 -0.222 RESID 50 (T): -3.080 0.080 -1.510 0.354 1.374 -0.095 RESID 51 (K): -1.884 -0.162 -0.558 -0.841 -1.568 -0.326 RESID 52 (F): 0.750 0.637 0.267 -0.201 0.210 0.551 RESID 53 (L): -1.512 0.006 0.224 -0.737 0.600 0.532 RESID 54 (V): 3.936 -0.199 ----- 1.643 1.105 0.394 RESID 55 (P): ----- -0.250 -1.370 1.932 0.422 ----- RESID 56 (D): -0.719 -0.406 -0.675 0.316 0.208 -0.395 RESID 57 (H): 0.736 -0.007 1.250 0.185 0.514 -0.198 RESID 58 (V): 6.024 -0.563 0.157 1.576 -0.969 0.109 RESID 59 (N): 5.053 -0.350 -0.418 0.102 -1.165 -0.076 RESID 60 (M): -0.345 0.301 0.032 -2.879 -2.047 -0.117 RESID 61 (S): -1.010 0.012 0.928 -1.130 -0.379 -0.149 RESID 62 (E): 1.365 -0.073 0.095 -0.253 0.659 0.286 RESID 63 (L): -1.673 0.008 -0.676 -0.107 0.104 0.223 RESID 64 (I): -0.938 -0.161 -0.560 0.770 0.788 -0.002 RESID 65 (K): -2.484 -0.250 0.273 0.346 0.005 -0.565 RESID 66 (I): 0.081 -0.036 0.638 -0.183 0.772 -0.458 RESID 67 (I): 0.946 -0.088 -0.688 -1.246 -1.982 0.107 RESID 68 (R): 0.110 -0.777 -0.189 0.777 0.659 0.004 RESID 69 (R): -3.124 0.169 1.158 -1.042 -0.313 -1.055 RESID 70 (R): 3.636 -0.112 0.478 0.872 0.587 0.128 RESID 71 (L): -2.251 -0.219 -0.884 0.456 0.990 -0.429 RESID 72 (Q): 0.174 -0.064 0.421 -0.031 0.294 0.315 RESID 73 (L): -4.458 0.162 1.772 -0.813 0.333 -0.330 RESID 74 (N): -1.381 0.175 0.403 -1.213 0.045 0.387 RESID 75 (A): -0.060 -0.297 0.147 0.840 -0.404 0.283 RESID 76 (N): -2.890 -0.062 0.368 -0.446 -0.258 -0.097 RESID 77 (Q): 2.283 -0.341 1.180 0.902 -1.005 -0.042 RESID 78 (A): 6.668 -0.302 0.337 1.443 -0.530 0.507 RESID 79 (F): 3.936 -0.201 -1.150 2.753 1.363 -0.261 RESID 80 (F): 9.083 -0.279 3.853 0.261 -1.000 -0.555 RESID 81 (L): 0.099 -0.394 -0.586 -0.599 -0.057 -0.450 RESID 82 (L): -2.436 0.218 1.861 0.056 -0.277 0.136 RESID 83 (V): 0.528 0.093 -1.084 -0.698 2.453 0.077 RESID 84 (N): -0.171 -0.148 0.192 -0.537 -0.235 -0.013 RESID 85 (G): -3.693 ----- 0.464 0.877 ----- 0.415 RESID 86 (H): -2.129 0.202 -0.022 -0.728 -0.665 -0.402 RESID 87 (S): -1.984 0.101 1.390 0.122 1.656 0.110 RESID 88 (M): 2.960 0.173 1.332 -0.513 -0.121 0.996 RESID 89 (V): -0.013 -0.140 0.299 1.808 -1.443 0.683 RESID 90 (S): -3.903 0.181 0.861 -1.178 -0.610 -0.017 RESID 91 (V): -0.555 0.072 -0.216 -0.695 0.751 -0.104 RESID 92 (S): 3.611 -0.206 -0.104 -0.117 -0.593 0.466 RESID 93 (T): -0.942 0.206 ----- -2.244 1.657 -0.128 RESID 94 (P): ----- -0.169 1.417 0.500 0.211 ----- RESID 95 (I): -0.061 0.101 -0.649 1.707 0.018 0.653 RESID 96 (S): 1.090 -0.186 0.363 -0.859 -1.262 -0.074 RESID 97 (E): 1.203 0.063 0.784 -0.200 0.467 -0.384 RESID 98 (V): 0.285 0.173 -0.408 -0.877 0.458 -0.389 RESID 99 (Y): -2.310 -0.062 -0.966 1.198 0.570 0.688 RESID 100 (E): -2.934 0.107 -0.586 0.455 0.357 -0.678 RESID 101 (S): -4.309 0.087 1.070 0.464 0.960 -0.356 RESID 102 (E): -2.818 0.143 1.207 -0.426 -0.359 0.393 RESID 103 (K): -1.202 0.163 -1.640 0.406 0.147 0.176 RESID 104 (D): -0.211 -0.053 -0.469 1.137 0.329 0.823 RESID 105 (E): 4.230 0.031 0.997 0.542 0.263 0.018 RESID 106 (D): 1.941 -0.303 -0.651 0.509 -0.472 1.900 RESID 107 (G): -0.370 ----- 1.330 -0.357 ----- 0.210 RESID 108 (F): 3.510 -0.320 0.323 2.449 -0.579 2.127 RESID 109 (L): -2.581 0.166 -0.899 -0.333 1.220 -0.666 RESID 110 (Y): 1.286 0.372 1.805 0.321 0.501 0.354 RESID 111 (M): -3.566 0.277 1.173 -0.533 -0.019 0.788 RESID 112 (V): 0.586 0.356 0.710 -0.528 1.533 -0.324 RESID 113 (Y): -1.391 0.454 -0.142 -1.162 1.337 -0.384 RESID 114 (A): -2.410 -0.035 1.059 -0.748 2.379 -0.468 RESID 115 (S): -1.169 -0.399 -1.008 1.206 1.897 0.981 RESID 116 (Q): -8.139 -0.067 -1.242 -2.127 0.914 -0.623 RESID 117 (E): -5.445 0.326 -0.238 -0.446 0.828 -0.598 RESID 118 (T): 1.341 -0.264 -1.316 -0.645 0.493 -0.278 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 110 Average Difference: 0.190 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 121 Average Difference: 0.038 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 109 Average Difference: -0.116 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 117 Average Difference: -0.040 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 113 Average Difference: -0.270 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 111 Average Difference: -0.069 +/- 0.536 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.894 -0.558 RESID 2 (A): C 177.974 177.974 175.366 2.608 RESID 2 (A): CA 52.785 52.785 51.768 1.017 RESID 2 (A): CB 19.444 19.444 20.426 -0.982 RESID 3 (M): N 119.311 119.311 119.355 -0.044 RESID 3 (M): HA 4.451 4.451 4.765 -0.314 RESID 3 (M): C 176.913 176.913 175.890 1.023 RESID 3 (M): CA 55.679 55.679 54.940 0.739 RESID 3 (M): CB 32.590 32.590 35.924 -3.334 RESID 3 (M): H 8.638 8.638 8.645 -0.007 RESID 4 (G): N 110.281 110.281 110.036 0.245 RESID 4 (G): C 174.180 174.180 173.930 0.250 RESID 4 (G): CA 45.495 45.495 44.936 0.559 RESID 4 (G): H 8.552 8.552 8.482 0.070 RESID 5 (K): N 120.818 120.818 124.648 -3.830 RESID 5 (K): HA 4.509 4.509 4.638 -0.129 RESID 5 (K): C 177.605 177.605 176.470 1.135 RESID 5 (K): CA 56.134 56.134 55.425 0.709 RESID 5 (K): CB 34.813 34.813 33.980 0.833 RESID 5 (K): H 8.133 8.133 7.821 0.312 RESID 6 (T): N 114.781 114.781 111.724 3.057 RESID 6 (T): HA 4.421 4.421 4.534 -0.113 RESID 6 (T): C 175.524 175.524 176.026 -0.502 RESID 6 (T): CA 61.127 61.127 60.706 0.421 RESID 6 (T): CB 69.926 69.926 70.573 -0.647 RESID 6 (T): H 8.483 8.483 8.054 0.429 RESID 7 (F): N 125.552 125.552 119.788 5.764 RESID 7 (F): HA 4.005 4.005 4.232 -0.227 RESID 7 (F): C 177.397 177.397 177.054 0.343 RESID 7 (F): CA 63.393 63.393 61.011 2.382 RESID 7 (F): CB 39.567 39.567 38.342 1.226 RESID 7 (F): H 10.245 10.245 9.026 1.219 RESID 8 (K): N 114.053 114.053 117.436 -3.383 RESID 8 (K): HA 3.835 3.835 3.714 0.121 RESID 8 (K): C 175.520 175.520 178.779 -3.259 RESID 8 (K): CA 59.993 59.993 58.306 1.687 RESID 8 (K): CB 33.689 33.689 31.208 2.481 RESID 8 (K): H 8.775 8.775 6.339 2.436 RESID 9 (Q): N 113.516 113.516 118.310 -4.794 RESID 9 (Q): HA 4.149 4.149 4.071 0.078 RESID 9 (Q): C 177.615 177.615 178.174 -0.559 RESID 9 (Q): CA 56.819 56.819 58.336 -1.517 RESID 9 (Q): CB 30.019 30.019 28.660 1.359 RESID 9 (Q): H 7.355 7.355 7.707 -0.352 RESID 10 (R): N 118.294 118.294 116.221 2.073 RESID 10 (R): HA 4.302 4.302 4.258 0.044 RESID 10 (R): C 179.380 179.380 176.878 2.502 RESID 10 (R): CA 57.268 57.268 57.048 0.220 RESID 10 (R): CB 31.642 31.642 30.660 0.982 RESID 10 (R): H 7.936 7.936 7.560 0.376 RESID 11 (R): N 121.137 121.137 120.125 1.012 RESID 11 (R): HA 4.680 4.680 4.602 0.078 RESID 11 (R): CA 53.453 53.453 54.712 -1.259 RESID 11 (R): CB 32.938 32.938 32.211 0.727 RESID 11 (R): H 7.390 7.390 7.365 0.025 RESID 12 (T): N 116.819 116.819 119.337 -2.518 RESID 12 (T): HA 4.359 4.359 4.251 0.108 RESID 12 (T): C 174.989 174.989 176.247 -1.258 RESID 12 (T): CA 61.748 61.748 63.223 -1.475 RESID 12 (T): CB 71.068 71.068 70.063 1.005 RESID 12 (T): H 8.953 8.953 8.638 0.315 RESID 13 (F): N 123.200 123.200 123.611 -0.411 RESID 13 (F): HA 4.028 4.028 4.168 -0.140 RESID 13 (F): C 176.029 176.029 176.991 -0.962 RESID 13 (F): CA 62.864 62.864 62.222 0.642 RESID 13 (F): CB 39.560 39.560 39.214 0.346 RESID 13 (F): H 9.284 9.284 9.008 0.276 RESID 14 (E): N 115.414 115.414 117.520 -2.106 RESID 14 (E): HA 3.794 3.794 3.975 -0.181 RESID 14 (E): C 180.081 180.081 178.918 1.163 RESID 14 (E): CA 60.619 60.619 59.731 0.888 RESID 14 (E): CB 28.852 28.852 29.100 -0.248 RESID 14 (E): H 8.973 8.973 8.738 0.235 RESID 15 (Q): N 119.276 119.276 118.664 0.612 RESID 15 (Q): HA 4.000 4.000 4.101 -0.101 RESID 15 (Q): C 177.978 177.978 178.568 -0.590 RESID 15 (Q): CA 58.835 58.835 58.494 0.341 RESID 15 (Q): CB 29.370 29.370 28.003 1.367 RESID 15 (Q): H 7.756 7.756 8.070 -0.314 RESID 16 (R): N 121.336 121.336 119.932 1.404 RESID 16 (R): HA 4.270 4.270 4.044 0.226 RESID 16 (R): C 177.416 177.416 178.687 -1.271 RESID 16 (R): CA 61.375 61.375 59.397 1.978 RESID 16 (R): CB 30.605 30.605 30.003 0.602 RESID 16 (R): H 8.645 8.645 7.803 0.842 RESID 17 (V): N 117.630 117.630 120.714 -3.084 RESID 17 (V): HA 3.857 3.857 3.911 -0.054 RESID 17 (V): C 179.748 179.748 177.267 2.481 RESID 17 (V): CA 65.726 65.726 65.350 0.376 RESID 17 (V): CB 32.194 32.194 31.951 0.243 RESID 17 (V): H 8.373 8.373 7.915 0.458 RESID 18 (E): N 120.864 120.864 119.565 1.299 RESID 18 (E): HA 4.302 4.302 3.910 0.392 RESID 18 (E): C 177.728 177.728 178.261 -0.533 RESID 18 (E): CA 58.486 58.486 60.000 -1.514 RESID 18 (E): CB 29.382 29.382 29.348 0.034 RESID 18 (E): H 7.368 7.368 8.163 -0.795 RESID 19 (D): N 121.425 121.425 119.830 1.595 RESID 19 (D): HA 4.434 4.434 4.386 0.048 RESID 19 (D): C 179.978 179.978 178.531 1.447 RESID 19 (D): CA 57.422 57.422 57.223 0.199 RESID 19 (D): CB 41.287 41.287 40.964 0.323 RESID 19 (D): H 8.671 8.671 7.776 0.895 RESID 20 (V): N 119.730 119.730 120.347 -0.617 RESID 20 (V): HA 3.205 3.205 3.295 -0.090 RESID 20 (V): C 176.284 176.284 177.858 -1.574 RESID 20 (V): CA 66.315 66.315 66.311 0.004 RESID 20 (V): CB 31.107 31.107 31.599 -0.492 RESID 20 (V): H 7.999 7.999 7.716 0.283 RESID 21 (R): N 121.455 121.455 119.548 1.907 RESID 21 (R): HA 3.814 3.814 3.976 -0.162 RESID 21 (R): C 180.120 180.120 178.656 1.464 RESID 21 (R): CA 59.830 59.830 58.809 1.021 RESID 21 (R): CB 29.946 29.946 28.985 0.961 RESID 21 (R): H 8.098 8.098 7.825 0.273 RESID 22 (L): N 117.826 117.826 120.640 -2.814 RESID 22 (L): HA 4.049 4.049 3.947 0.102 RESID 22 (L): C 180.115 180.115 179.152 0.963 RESID 22 (L): CA 57.790 57.790 58.082 -0.292 RESID 22 (L): CB 42.142 42.142 41.867 0.275 RESID 22 (L): H 8.207 8.207 8.111 0.096 RESID 23 (I): N 121.450 121.450 118.622 2.828 RESID 23 (I): HA 4.013 4.013 3.694 0.319 RESID 23 (I): C 178.149 178.149 178.360 -0.211 RESID 23 (I): CA 62.171 62.171 63.785 -1.614 RESID 23 (I): CB 38.106 38.106 36.751 1.355 RESID 23 (I): H 8.105 8.105 7.914 0.191 RESID 24 (R): N 121.139 121.139 119.129 2.010 RESID 24 (R): HA 3.987 3.987 4.245 -0.258 RESID 24 (R): C 178.702 178.702 178.872 -0.170 RESID 24 (R): CA 57.718 57.718 59.185 -1.468 RESID 24 (R): CB 28.769 28.769 29.811 -1.042 RESID 24 (R): H 8.601 8.601 8.577 0.024 RESID 25 (E): N 118.054 118.054 119.446 -1.392 RESID 25 (E): HA 4.026 4.026 4.137 -0.111 RESID 25 (E): C 178.492 178.492 178.180 0.312 RESID 25 (E): CA 58.780 58.780 58.573 0.207 RESID 25 (E): CB 30.001 30.001 29.557 0.444 RESID 25 (E): H 7.423 7.423 7.851 -0.428 RESID 26 (Q): N 116.350 116.350 117.025 -0.675 RESID 26 (Q): HA 3.936 3.936 4.056 -0.120 RESID 26 (Q): C 176.305 176.305 176.977 -0.672 RESID 26 (Q): CA 57.503 57.503 57.445 0.058 RESID 26 (Q): CB 30.207 30.207 29.278 0.929 RESID 26 (Q): H 7.524 7.524 7.630 -0.106 RESID 27 (H): N 116.017 116.017 118.986 -2.969 RESID 27 (H): HA 4.930 4.930 5.068 -0.138 RESID 27 (H): CA 53.054 53.054 52.664 0.390 RESID 27 (H): CB 30.747 30.747 29.491 1.256 RESID 27 (H): H 8.284 8.284 8.147 0.137 RESID 28 (P): HA 4.581 4.581 4.644 -0.063 RESID 28 (P): CA 64.919 64.919 64.364 0.555 RESID 28 (P): CB 32.455 32.455 32.333 0.122 RESID 29 (T): N 107.011 107.011 105.199 1.812 RESID 29 (T): HA 4.599 4.599 4.423 0.176 RESID 29 (T): C 172.884 172.884 173.759 -0.875 RESID 29 (T): CA 60.810 60.810 61.522 -0.712 RESID 29 (T): CB 68.531 68.531 68.711 -0.180 RESID 29 (T): H 7.890 7.890 8.196 -0.306 RESID 30 (K): N 117.679 117.679 121.294 -3.615 RESID 30 (K): HA 4.858 4.858 4.963 -0.105 RESID 30 (K): C 174.310 174.310 175.021 -0.711 RESID 30 (K): CA 53.751 53.751 54.099 -0.348 RESID 30 (K): CB 35.804 35.804 35.779 0.025 RESID 30 (K): H 7.441 7.441 7.537 -0.096 RESID 31 (I): N 122.849 122.849 123.758 -0.909 RESID 31 (I): HA 4.105 4.105 4.308 -0.203 RESID 31 (I): CA 54.801 54.801 57.892 -3.091 RESID 31 (I): CB 38.265 38.265 39.279 -1.014 RESID 31 (I): H 9.304 9.304 8.851 0.453 RESID 32 (P): HA 5.159 5.159 4.871 0.288 RESID 32 (P): C 174.164 174.164 176.022 -1.858 RESID 32 (P): CA 61.503 61.503 62.468 -0.965 RESID 32 (P): CB 31.145 31.145 31.157 -0.012 RESID 33 (V): N 125.606 125.606 124.385 1.221 RESID 33 (V): HA 5.213 5.213 4.978 0.235 RESID 33 (V): C 173.654 173.654 173.522 0.132 RESID 33 (V): CA 60.044 60.044 58.990 1.054 RESID 33 (V): CB 35.604 35.604 36.024 -0.420 RESID 33 (V): H 9.424 9.424 8.827 0.597 RESID 34 (I): N 128.241 128.241 125.771 2.470 RESID 34 (I): HA 4.833 4.833 4.431 0.402 RESID 34 (I): C 175.605 175.605 174.807 0.798 RESID 34 (I): CA 56.765 56.765 57.848 -1.083 RESID 34 (I): CB 36.799 36.799 38.163 -1.364 RESID 34 (I): H 8.721 8.721 8.540 0.181 RESID 35 (I): N 125.650 125.650 127.864 -2.214 RESID 35 (I): HA 4.836 4.836 4.397 0.439 RESID 35 (I): C 174.887 174.887 174.262 0.625 RESID 35 (I): CA 60.945 60.945 60.191 0.754 RESID 35 (I): CB 39.210 39.210 38.578 0.632 RESID 35 (I): H 9.034 9.034 8.611 0.423 RESID 36 (E): N 122.657 122.657 127.533 -4.876 RESID 36 (E): HA 4.861 4.861 4.872 -0.011 RESID 36 (E): C 173.848 173.848 175.085 -1.237 RESID 36 (E): CA 53.932 53.932 54.075 -0.143 RESID 36 (E): CB 35.282 35.282 34.181 1.101 RESID 36 (E): H 8.303 8.303 8.522 -0.219 RESID 37 (R): N 123.228 123.228 127.641 -4.413 RESID 37 (R): HA 2.726 2.726 3.784 -1.058 RESID 37 (R): C 176.359 176.359 175.730 0.629 RESID 37 (R): CA 56.359 56.359 56.866 -0.507 RESID 37 (R): CB 31.341 31.341 30.509 0.832 RESID 37 (R): H 8.856 8.856 8.840 0.016 RESID 38 (Y): N 128.981 128.981 128.781 0.200 RESID 38 (Y): HA 4.352 4.352 4.309 0.043 RESID 38 (Y): C 177.316 177.316 176.369 0.947 RESID 38 (Y): CA 57.712 57.712 57.907 -0.195 RESID 38 (Y): CB 39.472 39.472 40.187 -0.715 RESID 38 (Y): H 8.628 8.628 8.100 0.528 RESID 39 (K): N 130.635 130.635 125.146 5.489 RESID 39 (K): HA 3.822 3.822 3.761 0.061 RESID 39 (K): CA 58.887 58.887 58.350 0.537 RESID 39 (K): CB 31.771 31.771 31.886 -0.115 RESID 39 (K): H 8.594 8.594 8.164 0.430 RESID 40 (G): C 173.447 173.447 173.502 -0.055 RESID 40 (G): CA 44.663 44.663 43.854 0.809 RESID 40 (G): H 5.188 5.188 6.475 -1.287 RESID 41 (E): N 122.836 122.836 121.617 1.219 RESID 41 (E): HA 4.257 4.257 4.330 -0.073 RESID 41 (E): C 176.524 176.524 176.015 0.509 RESID 41 (E): CA 56.525 56.525 57.136 -0.611 RESID 41 (E): CB 30.985 30.985 29.689 1.296 RESID 41 (E): H 7.380 7.380 7.863 -0.483 RESID 42 (K): N 124.040 124.040 125.377 -1.337 RESID 42 (K): HA 4.675 4.675 4.460 0.215 RESID 42 (K): C 177.538 177.538 177.660 -0.122 RESID 42 (K): CA 55.840 55.840 57.383 -1.543 RESID 42 (K): CB 34.979 34.979 33.793 1.186 RESID 42 (K): H 9.034 9.034 8.778 0.256 RESID 43 (Q): N 119.259 119.259 119.667 -0.408 RESID 43 (Q): HA 4.542 4.542 4.243 0.299 RESID 43 (Q): C 177.336 177.336 175.972 1.364 RESID 43 (Q): CA 57.673 57.673 57.485 0.188 RESID 43 (Q): CB 30.782 30.782 28.991 1.791 RESID 43 (Q): H 8.435 8.435 8.487 -0.052 RESID 44 (L): N 120.760 120.760 122.903 -2.143 RESID 44 (L): HA 4.695 4.695 4.686 0.009 RESID 44 (L): CA 53.245 53.245 52.552 0.693 RESID 44 (L): CB 43.596 43.596 41.699 1.897 RESID 44 (L): H 9.126 9.126 7.661 1.465 RESID 45 (P): HA 4.717 4.717 4.592 0.125 RESID 45 (P): C 175.797 175.797 176.230 -0.433 RESID 45 (P): CA 62.111 62.111 61.993 0.118 RESID 45 (P): CB 32.592 32.592 32.387 0.205 RESID 46 (V): N 119.052 119.052 120.790 -1.738 RESID 46 (V): HA 3.867 3.867 4.403 -0.536 RESID 46 (V): C 175.640 175.640 177.119 -1.479 RESID 46 (V): CA 62.944 62.944 62.088 0.856 RESID 46 (V): CB 32.799 32.799 32.282 0.517 RESID 46 (V): H 8.543 8.543 8.363 0.180 RESID 47 (L): N 130.203 130.203 126.617 3.586 RESID 47 (L): HA 4.309 4.309 4.339 -0.030 RESID 47 (L): C 176.198 176.198 177.245 -1.047 RESID 47 (L): CA 55.006 55.006 54.988 0.018 RESID 47 (L): CB 43.832 43.832 42.647 1.185 RESID 47 (L): H 7.799 7.799 8.348 -0.549 RESID 48 (D): N 122.403 122.403 120.855 1.548 RESID 48 (D): HA 4.263 4.263 4.576 -0.313 RESID 48 (D): C 175.294 175.294 176.140 -0.846 RESID 48 (D): CA 55.832 55.832 55.683 0.149 RESID 48 (D): CB 40.184 40.184 41.248 -1.064 RESID 48 (D): H 8.780 8.780 8.506 0.274 RESID 49 (K): N 119.569 119.569 116.490 3.079 RESID 49 (K): HA 4.585 4.585 4.545 0.040 RESID 49 (K): C 174.678 174.678 174.891 -0.213 RESID 49 (K): CA 53.652 53.652 55.656 -2.004 RESID 49 (K): CB 35.945 35.945 34.087 1.858 RESID 49 (K): H 7.280 7.280 7.519 -0.239 RESID 50 (T): N 110.862 110.862 112.668 -1.806 RESID 50 (T): HA 4.811 4.811 4.723 0.088 RESID 50 (T): C 172.425 172.425 173.968 -1.543 RESID 50 (T): CA 62.645 62.645 62.715 -0.070 RESID 50 (T): CB 71.648 71.648 70.381 1.267 RESID 50 (T): H 8.042 8.042 8.293 -0.251 RESID 51 (K): N 120.008 120.008 122.959 -2.951 RESID 51 (K): HA 4.625 4.625 4.690 -0.065 RESID 51 (K): C 175.082 175.082 176.092 -1.010 RESID 51 (K): CA 54.704 54.704 56.124 -1.420 RESID 51 (K): CB 32.376 32.376 33.058 -0.682 RESID 51 (K): H 7.119 7.119 7.620 -0.501 RESID 52 (F): N 122.640 122.640 123.854 -1.214 RESID 52 (F): HA 5.337 5.337 4.725 0.612 RESID 52 (F): C 174.213 174.213 174.327 -0.114 RESID 52 (F): CA 56.611 56.611 56.581 0.030 RESID 52 (F): CB 43.140 43.140 43.289 -0.149 RESID 52 (F): H 9.709 9.709 9.291 0.418 RESID 53 (L): N 122.157 122.157 123.105 -0.948 RESID 53 (L): HA 4.947 4.947 4.770 0.177 RESID 53 (L): C 175.769 175.769 175.518 0.251 RESID 53 (L): CA 52.957 52.957 53.793 -0.836 RESID 53 (L): CB 44.415 44.415 43.610 0.805 RESID 53 (L): H 8.959 8.959 8.396 0.563 RESID 54 (V): N 124.919 124.919 121.711 3.208 RESID 54 (V): HA 4.559 4.559 4.754 -0.195 RESID 54 (V): CA 59.130 59.130 57.846 1.284 RESID 54 (V): CB 34.968 34.968 33.824 1.144 RESID 54 (V): H 8.922 8.922 8.514 0.408 RESID 55 (P): HA 4.441 4.441 4.929 -0.488 RESID 55 (P): C 176.594 176.594 178.281 -1.687 RESID 55 (P): CA 64.315 64.315 62.117 2.198 RESID 55 (P): CB 32.665 32.665 32.132 0.533 RESID 56 (D): N 120.522 120.522 123.746 -3.224 RESID 56 (D): HA 3.862 3.862 4.197 -0.335 RESID 56 (D): C 175.809 175.809 176.678 -0.869 RESID 56 (D): CA 56.749 56.749 57.401 -0.652 RESID 56 (D): CB 40.510 40.510 40.648 -0.138 RESID 56 (D): H 8.347 8.347 8.370 -0.023 RESID 57 (H): N 113.482 113.482 114.892 -1.410 RESID 57 (H): HA 4.720 4.720 4.723 -0.003 RESID 57 (H): C 176.507 176.507 175.288 1.219 RESID 57 (H): CA 55.589 55.589 55.910 -0.321 RESID 57 (H): CB 30.643 30.643 29.687 0.956 RESID 57 (H): H 7.557 7.557 8.052 -0.495 RESID 58 (V): N 123.279 123.279 121.914 1.365 RESID 58 (V): HA 3.836 3.836 4.123 -0.287 RESID 58 (V): C 175.019 175.019 174.906 0.113 RESID 58 (V): CA 62.823 62.823 61.578 1.245 RESID 58 (V): CB 32.310 32.310 33.238 -0.928 RESID 58 (V): H 7.345 7.345 7.379 -0.034 RESID 59 (N): N 123.781 123.781 122.629 1.152 RESID 59 (N): HA 5.126 5.126 5.058 0.068 RESID 59 (N): C 176.558 176.558 176.482 0.076 RESID 59 (N): CA 51.485 51.485 52.082 -0.597 RESID 59 (N): CB 40.107 40.107 40.259 -0.152 RESID 59 (N): H 8.735 8.735 8.365 0.370 RESID 60 (M): N 117.453 117.453 118.714 -1.261 RESID 60 (M): HA 4.395 4.395 4.152 0.243 RESID 60 (M): C 178.144 178.144 178.491 -0.347 RESID 60 (M): CA 57.097 57.097 57.730 -0.633 RESID 60 (M): CB 30.140 30.140 30.902 -0.762 RESID 60 (M): H 8.227 8.227 8.643 -0.416 RESID 61 (S): N 114.216 114.216 115.787 -1.571 RESID 61 (S): HA 4.111 4.111 4.065 0.046 RESID 61 (S): C 177.335 177.335 176.701 0.634 RESID 61 (S): CA 61.590 61.590 62.279 -0.689 RESID 61 (S): CB 62.402 62.402 62.851 -0.449 RESID 61 (S): H 8.464 8.464 8.273 0.191 RESID 62 (E): N 123.004 123.004 121.114 1.890 RESID 62 (E): HA 4.047 4.047 4.068 -0.021 RESID 62 (E): C 178.686 178.686 178.883 -0.197 RESID 62 (E): CA 58.625 58.625 59.032 -0.407 RESID 62 (E): CB 29.654 29.654 29.491 0.163 RESID 62 (E): H 7.994 7.994 7.665 0.329 RESID 63 (L): N 120.818 120.818 121.793 -0.975 RESID 63 (L): HA 3.965 3.965 3.988 -0.023 RESID 63 (L): C 178.046 178.046 178.833 -0.787 RESID 63 (L): CA 57.920 57.920 57.999 -0.079 RESID 63 (L): CB 41.624 41.624 41.733 -0.109 RESID 63 (L): H 8.130 8.130 7.853 0.277 RESID 64 (I): N 118.528 118.528 118.818 -0.290 RESID 64 (I): HA 3.369 3.369 3.550 -0.181 RESID 64 (I): C 177.127 177.127 177.719 -0.592 RESID 64 (I): CA 66.678 66.678 65.953 0.725 RESID 64 (I): CB 38.444 38.444 37.573 0.871 RESID 64 (I): H 8.488 8.488 8.525 -0.037 RESID 65 (K): N 118.336 118.336 121.007 -2.671 RESID 65 (K): HA 3.701 3.701 4.004 -0.303 RESID 65 (K): C 179.291 179.291 179.028 0.263 RESID 65 (K): CA 60.440 60.440 59.834 0.606 RESID 65 (K): CB 32.371 32.371 32.208 0.163 RESID 65 (K): H 7.347 7.347 7.614 -0.267 RESID 66 (I): N 120.171 120.171 120.157 0.014 RESID 66 (I): HA 3.578 3.578 3.665 -0.087 RESID 66 (I): C 178.873 178.873 178.310 0.563 RESID 66 (I): CA 65.160 65.160 65.114 0.046 RESID 66 (I): CB 38.633 38.633 37.782 0.851 RESID 66 (I): H 7.901 7.901 8.181 -0.280 RESID 67 (I): N 121.185 121.185 120.705 0.480 RESID 67 (I): HA 3.446 3.446 3.567 -0.121 RESID 67 (I): C 177.150 177.150 177.649 -0.499 RESID 67 (I): CA 62.806 62.806 64.939 -2.133 RESID 67 (I): CB 34.995 34.995 37.450 -2.455 RESID 67 (I): H 8.290 8.290 7.971 0.319 RESID 68 (R): N 119.173 119.173 118.680 0.493 RESID 68 (R): HA 2.931 2.931 3.765 -0.834 RESID 68 (R): C 178.496 178.496 178.611 -0.115 RESID 68 (R): CA 60.636 60.636 59.716 0.920 RESID 68 (R): CB 30.440 30.440 29.779 0.661 RESID 68 (R): H 8.438 8.438 8.302 0.136 RESID 69 (R): N 116.511 116.511 120.218 -3.707 RESID 69 (R): HA 4.134 4.134 3.975 0.159 RESID 69 (R): C 180.262 180.262 179.008 1.254 RESID 69 (R): CA 58.707 58.707 59.717 -1.010 RESID 69 (R): CB 29.953 29.953 30.245 -0.292 RESID 69 (R): H 7.497 7.497 8.380 -0.883 RESID 70 (R): N 123.297 123.297 119.677 3.620 RESID 70 (R): HA 4.016 4.016 4.100 -0.084 RESID 70 (R): C 178.700 178.700 178.248 0.452 RESID 70 (R): CA 59.460 59.460 58.709 0.751 RESID 70 (R): CB 30.312 30.312 29.785 0.527 RESID 70 (R): H 8.075 8.075 7.890 0.185 RESID 71 (L): N 116.829 116.829 119.641 -2.812 RESID 71 (L): HA 4.065 4.065 4.294 -0.229 RESID 71 (L): C 174.956 174.956 175.651 -0.695 RESID 71 (L): CA 55.126 55.126 54.450 0.676 RESID 71 (L): CB 43.246 43.246 42.036 1.210 RESID 71 (L): H 7.719 7.719 8.101 -0.382 RESID 72 (Q): N 114.991 114.991 114.792 0.199 RESID 72 (Q): HA 3.836 3.836 3.822 0.014 RESID 72 (Q): C 175.683 175.683 175.312 0.371 RESID 72 (Q): CA 56.325 56.325 56.481 -0.156 RESID 72 (Q): CB 26.004 26.004 25.631 0.373 RESID 72 (Q): H 7.744 7.744 7.409 0.335 RESID 73 (L): N 115.045 115.045 119.847 -4.802 RESID 73 (L): HA 4.236 4.236 4.140 0.096 RESID 73 (L): C 178.762 178.762 177.076 1.686 RESID 73 (L): CA 54.386 54.386 55.325 -0.939 RESID 73 (L): CB 42.091 42.091 41.861 0.230 RESID 73 (L): H 7.500 7.500 7.774 -0.274 RESID 74 (N): N 121.700 121.700 121.959 -0.259 RESID 74 (N): HA 4.690 4.690 4.592 0.098 RESID 74 (N): C 176.617 176.617 175.683 0.934 RESID 74 (N): CA 52.685 52.685 53.675 -0.990 RESID 74 (N): CB 39.598 39.598 39.400 0.198 RESID 74 (N): H 9.045 9.045 8.413 0.632 RESID 75 (A): N 123.952 123.952 122.003 1.949 RESID 75 (A): HA 3.964 3.964 4.356 -0.393 RESID 75 (A): C 178.131 178.131 177.335 0.796 RESID 75 (A): CA 54.868 54.868 53.224 1.644 RESID 75 (A): CB 18.718 18.718 19.285 -0.567 RESID 75 (A): H 8.784 8.784 8.443 0.341 RESID 76 (N): N 112.295 112.295 115.809 -3.514 RESID 76 (N): HA 4.580 4.580 4.635 -0.055 RESID 76 (N): C 175.448 175.448 175.173 0.275 RESID 76 (N): CA 53.214 53.214 53.597 -0.383 RESID 76 (N): CB 38.320 38.320 38.603 -0.283 RESID 76 (N): H 8.391 8.391 8.317 0.074 RESID 77 (Q): N 120.577 120.577 117.071 3.506 RESID 77 (Q): HA 4.273 4.273 4.591 -0.318 RESID 77 (Q): C 175.045 175.045 173.745 1.300 RESID 77 (Q): CA 55.805 55.805 54.617 1.188 RESID 77 (Q): CB 30.157 30.157 31.252 -1.095 RESID 77 (Q): H 7.552 7.552 7.475 0.077 RESID 78 (A): N 130.670 130.670 122.834 7.836 RESID 78 (A): HA 4.171 4.171 4.687 -0.516 RESID 78 (A): C 176.512 176.512 175.378 1.134 RESID 78 (A): CA 52.842 52.842 51.254 1.588 RESID 78 (A): CB 20.060 20.060 21.492 -1.432 RESID 78 (A): H 8.799 8.799 8.795 0.004 RESID 79 (F): N 119.325 119.325 116.778 2.547 RESID 79 (F): HA 4.434 4.434 5.204 -0.769 RESID 79 (F): C 171.726 171.726 172.922 -1.196 RESID 79 (F): CA 59.145 59.145 55.330 3.815 RESID 79 (F): CB 42.171 42.171 41.989 0.182 RESID 79 (F): H 7.664 7.664 8.204 -0.540 RESID 80 (F): N 126.314 126.314 118.098 8.216 RESID 80 (F): HA 4.392 4.392 4.304 0.088 RESID 80 (F): C 177.169 177.169 173.384 3.785 RESID 80 (F): CA 56.653 56.653 56.251 0.402 RESID 80 (F): CB 41.933 41.933 42.777 -0.844 RESID 80 (F): H 8.508 8.508 9.087 -0.579 RESID 81 (L): N 121.426 121.426 123.680 -2.254 RESID 81 (L): HA 4.851 4.851 5.021 -0.170 RESID 81 (L): C 174.488 174.488 175.299 -0.811 RESID 81 (L): CA 53.197 53.197 54.339 -1.142 RESID 81 (L): CB 45.100 45.100 43.153 1.947 RESID 81 (L): H 8.229 8.229 8.378 -0.149 RESID 82 (L): N 125.155 125.155 128.641 -3.486 RESID 82 (L): HA 4.833 4.833 4.508 0.325 RESID 82 (L): C 177.166 177.166 175.599 1.567 RESID 82 (L): CA 54.197 54.197 54.373 -0.176 RESID 82 (L): CB 43.442 43.442 43.366 0.076 RESID 82 (L): H 9.400 9.400 9.113 0.287 RESID 83 (V): N 123.886 123.886 123.156 0.730 RESID 83 (V): HA 4.379 4.379 4.413 -0.034 RESID 83 (V): C 175.810 175.810 176.849 -1.039 RESID 83 (V): CA 61.677 61.677 62.077 -0.400 RESID 83 (V): CB 33.758 33.758 31.705 2.053 RESID 83 (V): H 8.721 8.721 8.705 0.016 RESID 84 (N): N 126.474 126.474 126.151 0.323 RESID 84 (N): HA 4.396 4.396 4.406 -0.010 RESID 84 (N): C 175.164 175.164 175.089 0.075 RESID 84 (N): CA 54.738 54.738 54.962 -0.224 RESID 84 (N): CB 37.950 37.950 38.196 -0.246 RESID 84 (N): H 9.707 9.707 9.351 0.356 RESID 85 (G): N 101.296 101.296 104.645 -3.349 RESID 85 (G): C 173.680 173.680 173.268 0.412 RESID 85 (G): CA 45.603 45.603 44.833 0.770 RESID 85 (G): H 8.644 8.644 8.294 0.350 RESID 86 (H): N 117.238 117.238 119.102 -1.864 RESID 86 (H): HA 5.017 5.017 4.758 0.259 RESID 86 (H): C 173.841 173.841 173.902 -0.061 RESID 86 (H): CA 53.796 53.796 53.505 0.291 RESID 86 (H): CB 31.280 31.280 31.356 -0.076 RESID 86 (H): H 7.918 7.918 8.106 -0.188 RESID 87 (S): N 118.179 118.179 121.319 -3.140 RESID 87 (S): HA 4.699 4.699 4.379 0.320 RESID 87 (S): C 175.904 175.904 174.718 1.186 RESID 87 (S): CA 58.271 58.271 58.393 -0.122 RESID 87 (S): CB 63.735 63.735 61.730 2.005 RESID 87 (S): H 8.977 8.977 8.803 0.174 RESID 88 (M): N 125.472 125.472 122.012 3.460 RESID 88 (M): HA 4.830 4.830 4.624 0.206 RESID 88 (M): C 176.419 176.419 175.152 1.267 RESID 88 (M): CA 54.899 54.899 55.291 -0.392 RESID 88 (M): CB 33.336 33.336 33.573 -0.237 RESID 88 (M): H 9.184 9.184 8.003 1.181 RESID 89 (V): N 120.747 120.747 121.966 -1.219 RESID 89 (V): HA 4.232 4.232 4.295 -0.063 RESID 89 (V): C 175.958 175.958 175.175 0.783 RESID 89 (V): CA 63.154 63.154 61.655 1.499 RESID 89 (V): CB 31.878 31.878 33.059 -1.181 RESID 89 (V): H 8.233 8.233 7.762 0.471 RESID 90 (S): N 117.362 117.362 122.559 -5.197 RESID 90 (S): HA 4.590 4.590 4.508 0.082 RESID 90 (S): C 175.741 175.741 174.707 1.034 RESID 90 (S): CA 57.717 57.717 58.385 -0.668 RESID 90 (S): CB 63.223 63.223 64.094 -0.870 RESID 90 (S): H 8.482 8.482 8.495 -0.013 RESID 91 (V): N 120.466 120.466 122.879 -2.413 RESID 91 (V): HA 4.047 4.047 3.827 0.220 RESID 91 (V): C 176.329 176.329 177.460 -1.131 RESID 91 (V): CA 63.492 63.492 65.185 -1.693 RESID 91 (V): CB 32.568 32.568 32.076 0.492 RESID 91 (V): H 8.188 8.188 8.420 -0.232 RESID 92 (S): N 116.398 116.398 112.731 3.667 RESID 92 (S): HA 4.636 4.636 4.395 0.241 RESID 92 (S): C 174.159 174.159 174.294 -0.135 RESID 92 (S): CA 57.805 57.805 59.739 -1.934 RESID 92 (S): CB 63.046 63.046 62.981 0.065 RESID 92 (S): H 8.370 8.370 8.183 0.187 RESID 93 (T): N 119.211 119.211 119.439 -0.228 RESID 93 (T): HA 4.484 4.484 4.463 0.021 RESID 93 (T): CA 60.884 60.884 61.387 -0.503 RESID 93 (T): CB 70.609 70.609 69.032 1.577 RESID 93 (T): H 7.416 7.416 7.564 -0.148 RESID 94 (P): HA 4.440 4.440 4.706 -0.266 RESID 94 (P): C 178.775 178.775 177.573 1.202 RESID 94 (P): CA 62.943 62.943 62.437 0.506 RESID 94 (P): CB 32.649 32.649 32.546 0.103 RESID 95 (I): N 124.174 124.174 124.122 0.052 RESID 95 (I): HA 3.949 3.949 3.808 0.141 RESID 95 (I): C 176.498 176.498 177.219 -0.721 RESID 95 (I): CA 63.904 63.904 61.848 2.056 RESID 95 (I): CB 38.182 38.182 37.766 0.416 RESID 95 (I): H 9.305 9.305 8.353 0.952 RESID 96 (S): N 116.920 116.920 116.815 0.105 RESID 96 (S): HA 4.029 4.029 4.199 -0.170 RESID 96 (S): C 176.574 176.574 176.031 0.543 RESID 96 (S): CA 61.356 61.356 62.470 -1.114 RESID 96 (S): CB 61.723 61.723 62.905 -1.182 RESID 96 (S): H 8.335 8.335 8.026 0.309 RESID 97 (E): N 123.255 123.255 121.162 2.093 RESID 97 (E): HA 4.278 4.278 4.166 0.112 RESID 97 (E): C 179.716 179.716 179.060 0.656 RESID 97 (E): CA 58.792 58.792 58.955 -0.163 RESID 97 (E): CB 29.562 29.562 29.147 0.415 RESID 97 (E): H 7.376 7.376 7.848 -0.472 RESID 98 (V): N 121.137 121.137 121.142 -0.005 RESID 98 (V): HA 3.802 3.802 3.610 0.192 RESID 98 (V): C 177.637 177.637 178.016 -0.379 RESID 98 (V): CA 65.824 65.824 66.569 -0.744 RESID 98 (V): CB 32.154 32.154 31.560 0.594 RESID 98 (V): H 7.387 7.387 7.744 -0.357 RESID 99 (Y): N 118.927 118.927 121.052 -2.125 RESID 99 (Y): HA 3.990 3.990 4.032 -0.042 RESID 99 (Y): C 176.081 176.081 177.131 -1.050 RESID 99 (Y): CA 62.223 62.223 60.746 1.477 RESID 99 (Y): CB 38.982 38.982 38.405 0.577 RESID 99 (Y): H 9.048 9.048 8.443 0.605 RESID 100 (E): N 113.894 113.894 116.427 -2.533 RESID 100 (E): HA 3.846 3.846 3.678 0.168 RESID 100 (E): C 177.989 177.989 179.050 -1.061 RESID 100 (E): CA 59.087 59.087 58.626 0.461 RESID 100 (E): CB 29.382 29.382 28.918 0.464 RESID 100 (E): H 7.422 7.422 8.030 -0.608 RESID 101 (S): N 108.991 108.991 114.261 -5.270 RESID 101 (S): HA 4.524 4.524 4.427 0.097 RESID 101 (S): C 176.628 176.628 175.326 1.302 RESID 101 (S): CA 60.349 60.349 60.700 -0.351 RESID 101 (S): CB 64.741 64.741 63.787 0.954 RESID 101 (S): H 7.424 7.424 7.955 -0.531 RESID 102 (E): N 116.533 116.533 119.716 -3.183 RESID 102 (E): HA 4.744 4.744 4.544 0.200 RESID 102 (E): C 176.774 176.774 176.160 0.614 RESID 102 (E): CA 55.581 55.581 54.781 0.800 RESID 102 (E): CB 30.697 30.697 30.633 0.064 RESID 102 (E): H 8.487 8.487 7.891 0.596 RESID 103 (K): N 118.370 118.370 120.395 -2.025 RESID 103 (K): HA 4.178 4.178 4.054 0.124 RESID 103 (K): C 175.018 175.018 176.660 -1.642 RESID 103 (K): CA 57.329 57.329 57.908 -0.579 RESID 103 (K): CB 32.186 32.186 32.291 -0.105 RESID 103 (K): H 7.831 7.831 7.729 0.102 RESID 104 (D): N 123.500 123.500 126.209 -2.709 RESID 104 (D): HA 4.755 4.755 4.706 0.049 RESID 104 (D): C 177.383 177.383 177.372 0.011 RESID 104 (D): CA 53.846 53.846 54.475 -0.629 RESID 104 (D): CB 43.411 43.411 43.341 0.070 RESID 104 (D): H 9.041 9.041 8.184 0.857 RESID 105 (E): N 125.448 125.448 120.888 4.560 RESID 105 (E): HA 4.180 4.180 4.216 -0.036 RESID 105 (E): C 177.519 177.519 177.149 0.370 RESID 105 (E): CA 59.529 59.529 58.568 0.961 RESID 105 (E): CB 30.044 30.044 29.692 0.352 RESID 105 (E): H 8.906 8.906 8.810 0.096 RESID 106 (D): N 118.824 118.824 119.077 -0.253 RESID 106 (D): HA 4.179 4.179 4.343 -0.164 RESID 106 (D): C 176.223 176.223 176.596 -0.373 RESID 106 (D): CA 54.756 54.756 56.584 -1.828 RESID 106 (D): CB 39.999 39.999 41.648 -1.649 RESID 106 (D): H 10.036 10.036 8.728 1.308 RESID 107 (G): N 105.866 105.866 104.602 1.264 RESID 107 (G): C 175.136 175.136 174.069 1.067 RESID 107 (G): CA 45.222 45.222 45.237 -0.015 RESID 107 (G): H 8.001 8.001 7.869 0.132 RESID 108 (F): N 123.820 123.820 121.917 1.903 RESID 108 (F): HA 4.662 4.662 4.618 0.044 RESID 108 (F): C 174.899 174.899 174.423 0.476 RESID 108 (F): CA 60.238 60.238 57.664 2.574 RESID 108 (F): CB 40.365 40.365 40.165 0.200 RESID 108 (F): H 9.912 9.912 7.643 2.269 RESID 109 (L): N 120.130 120.130 122.795 -2.665 RESID 109 (L): HA 5.030 5.030 4.920 0.110 RESID 109 (L): C 173.916 173.916 174.562 -0.646 RESID 109 (L): CA 53.424 53.424 53.938 -0.513 RESID 109 (L): CB 45.203 45.203 44.844 0.359 RESID 109 (L): H 7.997 7.997 8.617 -0.620 RESID 110 (Y): N 126.579 126.579 124.286 2.293 RESID 110 (Y): HA 5.003 5.003 4.611 0.392 RESID 110 (Y): C 176.671 176.671 175.032 1.639 RESID 110 (Y): CA 59.058 59.058 57.946 1.112 RESID 110 (Y): CB 39.556 39.556 40.590 -1.034 RESID 110 (Y): H 9.377 9.377 8.939 0.438 RESID 111 (M): N 119.240 119.240 121.264 -2.024 RESID 111 (M): HA 5.486 5.486 5.349 0.137 RESID 111 (M): C 175.695 175.695 174.458 1.237 RESID 111 (M): CA 54.124 54.124 54.468 -0.344 RESID 111 (M): CB 36.960 36.960 37.658 -0.698 RESID 111 (M): H 9.658 9.658 8.750 0.908 RESID 112 (V): N 119.865 119.865 116.714 3.151 RESID 112 (V): HA 5.963 5.963 5.590 0.373 RESID 112 (V): C 175.058 175.058 174.156 0.902 RESID 112 (V): CA 58.911 58.911 59.895 -0.984 RESID 112 (V): CB 36.051 36.051 34.978 1.073 RESID 112 (V): H 8.794 8.794 9.140 -0.346 RESID 113 (Y): N 119.664 119.664 120.686 -1.022 RESID 113 (Y): HA 6.118 6.118 5.819 0.299 RESID 113 (Y): C 173.375 173.375 173.757 -0.382 RESID 113 (Y): CA 54.153 54.153 55.153 -1.000 RESID 113 (Y): CB 43.312 43.312 41.745 1.567 RESID 113 (Y): H 8.315 8.315 8.588 -0.273 RESID 114 (A): N 119.763 119.763 125.292 -5.529 RESID 114 (A): HA 4.800 4.800 4.801 -0.001 RESID 114 (A): C 176.216 176.216 175.120 1.096 RESID 114 (A): CA 51.132 51.132 51.723 -0.591 RESID 114 (A): CB 24.596 24.596 22.524 2.072 RESID 114 (A): H 8.465 8.465 8.703 -0.238 RESID 115 (S): N 114.763 114.763 115.405 -0.642 RESID 115 (S): HA 4.496 4.496 4.772 -0.276 RESID 115 (S): C 172.671 172.671 174.127 -1.456 RESID 115 (S): CA 58.651 58.651 58.240 0.410 RESID 115 (S): CB 63.526 63.526 61.721 1.805 RESID 115 (S): H 9.915 9.915 8.765 1.150 RESID 116 (Q): N 116.611 116.611 123.643 -7.032 RESID 116 (Q): HA 4.484 4.484 4.399 0.085 RESID 116 (Q): C 172.733 172.733 173.714 -0.981 RESID 116 (Q): CA 53.926 53.926 55.732 -1.806 RESID 116 (Q): CB 32.358 32.358 31.453 0.905 RESID 116 (Q): H 7.219 7.219 7.962 -0.743 RESID 117 (E): N 117.623 117.623 121.301 -3.678 RESID 117 (E): HA 3.287 3.287 2.406 0.881 RESID 117 (E): C 175.168 175.168 175.586 -0.418 RESID 117 (E): CA 56.882 56.882 57.683 -0.801 RESID 117 (E): CB 30.522 30.522 29.769 0.753 RESID 117 (E): H 7.882 7.882 8.341 -0.459 RESID 118 (T): N 109.820 109.820 109.301 0.519 RESID 118 (T): HA 4.066 4.066 4.148 -0.082 RESID 118 (T): C 172.355 172.355 173.243 -0.888 RESID 118 (T): CA 60.029 60.029 60.267 -0.238 RESID 118 (T): CB 70.480 70.480 69.626 0.854 RESID 118 (T): H 6.992 6.992 7.290 -0.298 N HA C CA CB H RESID 3 (M): -0.044 -0.314 1.023 0.739 -3.334 -0.007 RESID 4 (G): 0.245 ----- 0.250 0.559 ----- 0.070 RESID 5 (K): -3.830 -0.129 1.135 0.709 0.833 0.312 RESID 6 (T): 3.057 -0.113 -0.502 0.421 -0.647 0.429 RESID 7 (F): 5.764 -0.227 0.343 2.382 1.226 1.219 RESID 8 (K): -3.383 0.121 -3.259 1.687 2.481 2.436 RESID 9 (Q): -4.794 0.078 -0.559 -1.517 1.359 -0.352 RESID 10 (R): 2.073 0.044 2.502 0.220 0.982 0.376 RESID 11 (R): 1.012 0.078 ----- -1.259 0.727 0.025 RESID 12 (T): -2.518 0.108 -1.258 -1.475 1.005 0.315 RESID 13 (F): -0.411 -0.140 -0.962 0.642 0.346 0.276 RESID 14 (E): -2.106 -0.181 1.163 0.888 -0.248 0.235 RESID 15 (Q): 0.612 -0.101 -0.590 0.341 1.367 -0.314 RESID 16 (R): 1.404 0.226 -1.271 1.978 0.602 0.842 RESID 17 (V): -3.084 -0.054 2.481 0.376 0.243 0.458 RESID 18 (E): 1.299 0.392 -0.533 -1.514 0.034 -0.795 RESID 19 (D): 1.595 0.048 1.447 0.199 0.323 0.895 RESID 20 (V): -0.617 -0.090 -1.574 0.004 -0.492 0.283 RESID 21 (R): 1.907 -0.162 1.464 1.021 0.961 0.273 RESID 22 (L): -2.814 0.102 0.963 -0.292 0.275 0.096 RESID 23 (I): 2.828 0.319 -0.211 -1.614 1.355 0.191 RESID 24 (R): 2.010 -0.258 -0.170 -1.468 -1.042 0.024 RESID 25 (E): -1.392 -0.111 0.312 0.207 0.444 -0.428 RESID 26 (Q): -0.675 -0.120 -0.672 0.058 0.929 -0.106 RESID 27 (H): -2.969 -0.138 ----- 0.390 1.256 0.137 RESID 28 (P): ----- -0.063 ----- 0.555 0.122 ----- RESID 29 (T): 1.812 0.176 -0.875 -0.712 -0.180 -0.306 RESID 30 (K): -3.615 -0.105 -0.711 -0.348 0.025 -0.096 RESID 31 (I): -0.909 -0.203 ----- -3.091 -1.014 0.453 RESID 32 (P): ----- 0.288 -1.858 -0.965 -0.012 ----- RESID 33 (V): 1.221 0.235 0.132 1.054 -0.420 0.597 RESID 34 (I): 2.470 0.402 0.798 -1.083 -1.364 0.181 RESID 35 (I): -2.214 0.439 0.625 0.754 0.632 0.423 RESID 36 (E): -4.876 -0.011 -1.237 -0.143 1.101 -0.219 RESID 37 (R): -4.413 -1.058 0.629 -0.507 0.832 0.016 RESID 38 (Y): 0.200 0.043 0.947 -0.195 -0.715 0.528 RESID 39 (K): 5.489 0.061 ----- 0.537 -0.115 0.430 RESID 40 (G): ----- ----- -0.055 0.809 ----- -1.287 RESID 41 (E): 1.219 -0.073 0.509 -0.611 1.296 -0.483 RESID 42 (K): -1.337 0.215 -0.122 -1.543 1.186 0.256 RESID 43 (Q): -0.408 0.299 1.364 0.188 1.791 -0.052 RESID 44 (L): -2.143 0.009 ----- 0.693 1.897 1.465 RESID 45 (P): ----- 0.125 -0.433 0.118 0.205 ----- RESID 46 (V): -1.738 -0.536 -1.479 0.856 0.517 0.180 RESID 47 (L): 3.586 -0.030 -1.047 0.018 1.185 -0.549 RESID 48 (D): 1.548 -0.313 -0.846 0.149 -1.064 0.274 RESID 49 (K): 3.079 0.040 -0.213 -2.004 1.858 -0.239 RESID 50 (T): -1.806 0.088 -1.543 -0.070 1.267 -0.251 RESID 51 (K): -2.951 -0.065 -1.010 -1.420 -0.682 -0.501 RESID 52 (F): -1.214 0.612 -0.114 0.030 -0.149 0.418 RESID 53 (L): -0.948 0.177 0.251 -0.836 0.805 0.563 RESID 54 (V): 3.208 -0.195 ----- 1.284 1.144 0.408 RESID 55 (P): ----- -0.488 -1.687 2.198 0.533 ----- RESID 56 (D): -3.224 -0.335 -0.869 -0.652 -0.138 -0.023 RESID 57 (H): -1.410 -0.003 1.219 -0.321 0.956 -0.495 RESID 58 (V): 1.365 -0.287 0.113 1.245 -0.928 -0.034 RESID 59 (N): 1.152 0.068 0.076 -0.597 -0.152 0.370 RESID 60 (M): -1.261 0.243 -0.347 -0.633 -0.762 -0.416 RESID 61 (S): -1.571 0.046 0.634 -0.689 -0.449 0.191 RESID 62 (E): 1.890 -0.021 -0.197 -0.407 0.163 0.329 RESID 63 (L): -0.975 -0.023 -0.787 -0.079 -0.109 0.277 RESID 64 (I): -0.290 -0.181 -0.592 0.725 0.871 -0.037 RESID 65 (K): -2.671 -0.303 0.263 0.606 0.163 -0.267 RESID 66 (I): 0.014 -0.087 0.563 0.046 0.851 -0.280 RESID 67 (I): 0.480 -0.121 -0.499 -2.133 -2.455 0.319 RESID 68 (R): 0.493 -0.834 -0.115 0.920 0.661 0.136 RESID 69 (R): -3.707 0.159 1.254 -1.010 -0.292 -0.883 RESID 70 (R): 3.620 -0.084 0.452 0.751 0.527 0.185 RESID 71 (L): -2.812 -0.229 -0.695 0.676 1.210 -0.382 RESID 72 (Q): 0.199 0.014 0.371 -0.156 0.373 0.335 RESID 73 (L): -4.802 0.096 1.686 -0.939 0.230 -0.274 RESID 74 (N): -0.259 0.098 0.934 -0.990 0.198 0.632 RESID 75 (A): 1.949 -0.393 0.796 1.644 -0.567 0.341 RESID 76 (N): -3.514 -0.055 0.275 -0.383 -0.283 0.074 RESID 77 (Q): 3.506 -0.318 1.300 1.188 -1.095 0.077 RESID 78 (A): 7.836 -0.516 1.134 1.588 -1.432 0.004 RESID 79 (F): 2.547 -0.769 -1.196 3.815 0.182 -0.540 RESID 80 (F): 8.216 0.088 3.785 0.402 -0.844 -0.579 RESID 81 (L): -2.254 -0.170 -0.811 -1.142 1.947 -0.149 RESID 82 (L): -3.486 0.325 1.567 -0.176 0.076 0.287 RESID 83 (V): 0.730 -0.034 -1.039 -0.400 2.053 0.016 RESID 84 (N): 0.323 -0.010 0.075 -0.224 -0.246 0.356 RESID 85 (G): -3.349 ----- 0.412 0.770 ----- 0.350 RESID 86 (H): -1.864 0.259 -0.061 0.291 -0.076 -0.188 RESID 87 (S): -3.140 0.320 1.186 -0.122 2.005 0.174 RESID 88 (M): 3.460 0.206 1.267 -0.392 -0.237 1.181 RESID 89 (V): -1.219 -0.063 0.783 1.499 -1.181 0.471 RESID 90 (S): -5.197 0.082 1.034 -0.668 -0.870 -0.013 RESID 91 (V): -2.413 0.220 -1.131 -1.693 0.492 -0.232 RESID 92 (S): 3.667 0.241 -0.135 -1.934 0.065 0.187 RESID 93 (T): -0.228 0.021 ----- -0.503 1.577 -0.148 RESID 94 (P): ----- -0.266 1.202 0.506 0.103 ----- RESID 95 (I): 0.052 0.141 -0.721 2.056 0.416 0.952 RESID 96 (S): 0.105 -0.170 0.543 -1.114 -1.182 0.309 RESID 97 (E): 2.093 0.112 0.656 -0.163 0.415 -0.472 RESID 98 (V): -0.005 0.192 -0.379 -0.744 0.594 -0.357 RESID 99 (Y): -2.125 -0.042 -1.050 1.477 0.577 0.605 RESID 100 (E): -2.533 0.168 -1.061 0.461 0.464 -0.608 RESID 101 (S): -5.270 0.097 1.302 -0.351 0.954 -0.531 RESID 102 (E): -3.183 0.200 0.614 0.800 0.064 0.596 RESID 103 (K): -2.025 0.124 -1.642 -0.579 -0.105 0.102 RESID 104 (D): -2.709 0.049 0.011 -0.629 0.070 0.857 RESID 105 (E): 4.560 -0.036 0.370 0.961 0.352 0.096 RESID 106 (D): -0.253 -0.164 -0.373 -1.828 -1.649 1.308 RESID 107 (G): 1.264 ----- 1.067 -0.015 ----- 0.132 RESID 108 (F): 1.903 0.044 0.476 2.574 0.200 2.269 RESID 109 (L): -2.665 0.110 -0.646 -0.513 0.359 -0.620 RESID 110 (Y): 2.293 0.392 1.639 1.112 -1.034 0.438 RESID 111 (M): -2.024 0.137 1.237 -0.344 -0.698 0.908 RESID 112 (V): 3.151 0.373 0.902 -0.984 1.073 -0.346 RESID 113 (Y): -1.022 0.299 -0.382 -1.000 1.567 -0.273 RESID 114 (A): -5.529 -0.001 1.096 -0.591 2.072 -0.238 RESID 115 (S): -0.642 -0.276 -1.456 0.410 1.805 1.150 RESID 116 (Q): -7.032 0.085 -0.981 -1.806 0.905 -0.743 RESID 117 (E): -3.678 0.881 -0.418 -0.801 0.753 -0.459 RESID 118 (T): 0.519 -0.082 -0.888 -0.238 0.854 -0.298 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 110 Average Difference: 0.387 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 121 Average Difference: 0.005 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 109 Average Difference: -0.092 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 117 Average Difference: 0.009 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 113 Average Difference: -0.284 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 111 Average Difference: -0.137 +/- 0.569 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.634 -0.298 RESID 2 (A): C 177.974 177.974 176.504 1.470 RESID 2 (A): CA 52.785 52.785 52.006 0.779 RESID 2 (A): CB 19.444 19.444 19.371 0.073 RESID 3 (M): N 119.311 119.311 121.900 -2.589 RESID 3 (M): HA 4.451 4.451 4.490 -0.039 RESID 3 (M): C 176.913 176.913 175.475 1.438 RESID 3 (M): CA 55.679 55.679 55.209 0.470 RESID 3 (M): CB 32.590 32.590 34.663 -2.072 RESID 3 (M): H 8.638 8.638 8.361 0.277 RESID 4 (G): N 110.281 110.281 110.968 -0.687 RESID 4 (G): C 174.180 174.180 174.055 0.125 RESID 4 (G): CA 45.495 45.495 44.689 0.806 RESID 4 (G): H 8.552 8.552 8.314 0.238 RESID 5 (K): N 120.818 120.818 125.619 -4.801 RESID 5 (K): HA 4.509 4.509 4.266 0.243 RESID 5 (K): C 177.605 177.605 177.219 0.386 RESID 5 (K): CA 56.134 56.134 55.831 0.303 RESID 5 (K): CB 34.813 34.813 32.266 2.547 RESID 5 (K): H 8.133 8.133 8.183 -0.050 RESID 6 (T): N 114.781 114.781 114.951 -0.170 RESID 6 (T): HA 4.421 4.421 4.307 0.114 RESID 6 (T): C 175.524 175.524 175.918 -0.394 RESID 6 (T): CA 61.127 61.127 61.753 -0.626 RESID 6 (T): CB 69.926 69.926 69.923 0.003 RESID 6 (T): H 8.483 8.483 8.189 0.294 RESID 7 (F): N 125.552 125.552 120.071 5.481 RESID 7 (F): HA 4.005 4.005 4.105 -0.100 RESID 7 (F): C 177.397 177.397 176.930 0.467 RESID 7 (F): CA 63.393 63.393 60.935 2.458 RESID 7 (F): CB 39.567 39.567 37.880 1.687 RESID 7 (F): H 10.245 10.245 8.954 1.291 RESID 8 (K): N 114.053 114.053 116.632 -2.579 RESID 8 (K): HA 3.835 3.835 4.065 -0.230 RESID 8 (K): C 175.520 175.520 178.452 -2.932 RESID 8 (K): CA 59.993 59.993 58.436 1.557 RESID 8 (K): CB 33.689 33.689 31.089 2.600 RESID 8 (K): H 8.775 8.775 7.640 1.135 RESID 9 (Q): N 113.516 113.516 119.633 -6.117 RESID 9 (Q): HA 4.149 4.149 4.215 -0.066 RESID 9 (Q): C 177.615 177.615 178.349 -0.734 RESID 9 (Q): CA 56.819 56.819 58.079 -1.260 RESID 9 (Q): CB 30.019 30.019 28.804 1.215 RESID 9 (Q): H 7.355 7.355 7.625 -0.270 RESID 10 (R): N 118.294 118.294 117.761 0.533 RESID 10 (R): HA 4.302 4.302 4.241 0.061 RESID 10 (R): C 179.380 179.380 176.965 2.415 RESID 10 (R): CA 57.268 57.268 57.269 -0.001 RESID 10 (R): CB 31.642 31.642 30.828 0.814 RESID 10 (R): H 7.936 7.936 7.976 -0.040 RESID 11 (R): N 121.137 121.137 119.385 1.752 RESID 11 (R): HA 4.680 4.680 4.628 0.052 RESID 11 (R): CA 53.453 53.453 53.840 -0.388 RESID 11 (R): CB 32.938 32.938 31.863 1.075 RESID 11 (R): H 7.390 7.390 7.574 -0.184 RESID 12 (T): N 116.819 116.819 119.579 -2.760 RESID 12 (T): HA 4.359 4.359 4.291 0.068 RESID 12 (T): C 174.989 174.989 176.044 -1.055 RESID 12 (T): CA 61.748 61.748 63.018 -1.270 RESID 12 (T): CB 71.068 71.068 70.016 1.052 RESID 12 (T): H 8.953 8.953 8.691 0.262 RESID 13 (F): N 123.200 123.200 123.232 -0.032 RESID 13 (F): HA 4.028 4.028 4.236 -0.208 RESID 13 (F): C 176.029 176.029 177.135 -1.106 RESID 13 (F): CA 62.864 62.864 62.486 0.378 RESID 13 (F): CB 39.560 39.560 39.481 0.079 RESID 13 (F): H 9.284 9.284 8.966 0.318 RESID 14 (E): N 115.414 115.414 118.380 -2.966 RESID 14 (E): HA 3.794 3.794 3.950 -0.156 RESID 14 (E): C 180.081 180.081 178.593 1.488 RESID 14 (E): CA 60.619 60.619 59.613 1.006 RESID 14 (E): CB 28.852 28.852 29.071 -0.219 RESID 14 (E): H 8.973 8.973 8.687 0.286 RESID 15 (Q): N 119.276 119.276 118.753 0.523 RESID 15 (Q): HA 4.000 4.000 4.231 -0.231 RESID 15 (Q): C 177.978 177.978 178.571 -0.593 RESID 15 (Q): CA 58.835 58.835 58.636 0.198 RESID 15 (Q): CB 29.370 29.370 28.008 1.362 RESID 15 (Q): H 7.756 7.756 8.609 -0.853 RESID 16 (R): N 121.336 121.336 119.940 1.396 RESID 16 (R): HA 4.270 4.270 4.166 0.104 RESID 16 (R): C 177.416 177.416 178.603 -1.187 RESID 16 (R): CA 61.375 61.375 59.552 1.823 RESID 16 (R): CB 30.605 30.605 30.277 0.328 RESID 16 (R): H 8.645 8.645 7.750 0.895 RESID 17 (V): N 117.630 117.630 121.510 -3.880 RESID 17 (V): HA 3.857 3.857 3.670 0.187 RESID 17 (V): C 179.748 179.748 177.171 2.577 RESID 17 (V): CA 65.726 65.726 65.734 -0.008 RESID 17 (V): CB 32.194 32.194 31.757 0.437 RESID 17 (V): H 8.373 8.373 7.911 0.462 RESID 18 (E): N 120.864 120.864 119.355 1.509 RESID 18 (E): HA 4.302 4.302 3.940 0.362 RESID 18 (E): C 177.728 177.728 178.719 -0.991 RESID 18 (E): CA 58.486 58.486 59.835 -1.349 RESID 18 (E): CB 29.382 29.382 29.219 0.163 RESID 18 (E): H 7.368 7.368 8.531 -1.163 RESID 19 (D): N 121.425 121.425 120.699 0.726 RESID 19 (D): HA 4.434 4.434 4.503 -0.069 RESID 19 (D): C 179.978 179.978 178.208 1.770 RESID 19 (D): CA 57.422 57.422 56.905 0.517 RESID 19 (D): CB 41.287 41.287 40.689 0.598 RESID 19 (D): H 8.671 8.671 7.809 0.862 RESID 20 (V): N 119.730 119.730 120.554 -0.824 RESID 20 (V): HA 3.205 3.205 3.301 -0.096 RESID 20 (V): C 176.284 176.284 177.937 -1.653 RESID 20 (V): CA 66.315 66.315 66.955 -0.640 RESID 20 (V): CB 31.107 31.107 31.605 -0.498 RESID 20 (V): H 7.999 7.999 8.067 -0.068 RESID 21 (R): N 121.455 121.455 119.643 1.812 RESID 21 (R): HA 3.814 3.814 3.953 -0.139 RESID 21 (R): C 180.120 180.120 178.431 1.689 RESID 21 (R): CA 59.830 59.830 59.031 0.799 RESID 21 (R): CB 29.946 29.946 29.291 0.654 RESID 21 (R): H 8.098 8.098 8.379 -0.281 RESID 22 (L): N 117.826 117.826 121.576 -3.750 RESID 22 (L): HA 4.049 4.049 4.085 -0.036 RESID 22 (L): C 180.115 180.115 178.240 1.875 RESID 22 (L): CA 57.790 57.790 57.834 -0.044 RESID 22 (L): CB 42.142 42.142 42.048 0.094 RESID 22 (L): H 8.207 8.207 7.745 0.462 RESID 23 (I): N 121.450 121.450 119.241 2.209 RESID 23 (I): HA 4.013 4.013 3.655 0.358 RESID 23 (I): C 178.149 178.149 178.286 -0.137 RESID 23 (I): CA 62.171 62.171 63.877 -1.706 RESID 23 (I): CB 38.106 38.106 36.435 1.671 RESID 23 (I): H 8.105 8.105 8.215 -0.110 RESID 24 (R): N 121.139 121.139 118.608 2.531 RESID 24 (R): HA 3.987 3.987 4.020 -0.033 RESID 24 (R): C 178.702 178.702 179.053 -0.351 RESID 24 (R): CA 57.718 57.718 58.817 -1.099 RESID 24 (R): CB 28.769 28.769 29.566 -0.797 RESID 24 (R): H 8.601 8.601 8.480 0.121 RESID 25 (E): N 118.054 118.054 119.128 -1.074 RESID 25 (E): HA 4.026 4.026 4.101 -0.075 RESID 25 (E): C 178.492 178.492 178.095 0.397 RESID 25 (E): CA 58.780 58.780 58.383 0.397 RESID 25 (E): CB 30.001 30.001 29.709 0.292 RESID 25 (E): H 7.423 7.423 7.814 -0.391 RESID 26 (Q): N 116.350 116.350 116.886 -0.536 RESID 26 (Q): HA 3.936 3.936 4.070 -0.134 RESID 26 (Q): C 176.305 176.305 177.021 -0.716 RESID 26 (Q): CA 57.503 57.503 57.474 0.029 RESID 26 (Q): CB 30.207 30.207 29.442 0.765 RESID 26 (Q): H 7.524 7.524 7.933 -0.409 RESID 27 (H): N 116.017 116.017 118.417 -2.400 RESID 27 (H): HA 4.930 4.930 5.020 -0.090 RESID 27 (H): CA 53.054 53.054 52.940 0.114 RESID 27 (H): CB 30.747 30.747 29.963 0.784 RESID 27 (H): H 8.284 8.284 8.235 0.049 RESID 28 (P): HA 4.581 4.581 4.535 0.046 RESID 28 (P): CA 64.919 64.919 64.612 0.306 RESID 28 (P): CB 32.455 32.455 32.167 0.288 RESID 29 (T): N 107.011 107.011 107.356 -0.345 RESID 29 (T): HA 4.599 4.599 4.377 0.222 RESID 29 (T): C 172.884 172.884 173.731 -0.847 RESID 29 (T): CA 60.810 60.810 61.736 -0.926 RESID 29 (T): CB 68.531 68.531 68.288 0.243 RESID 29 (T): H 7.890 7.890 8.408 -0.518 RESID 30 (K): N 117.679 117.679 121.234 -3.555 RESID 30 (K): HA 4.858 4.858 4.890 -0.032 RESID 30 (K): C 174.310 174.310 174.457 -0.147 RESID 30 (K): CA 53.751 53.751 53.889 -0.138 RESID 30 (K): CB 35.804 35.804 35.838 -0.034 RESID 30 (K): H 7.441 7.441 7.607 -0.166 RESID 31 (I): N 122.849 122.849 121.889 0.960 RESID 31 (I): HA 4.105 4.105 4.302 -0.197 RESID 31 (I): CA 54.801 54.801 55.792 -0.991 RESID 31 (I): CB 38.265 38.265 38.731 -0.466 RESID 31 (I): H 9.304 9.304 8.737 0.567 RESID 32 (P): HA 5.159 5.159 4.761 0.398 RESID 32 (P): C 174.164 174.164 175.553 -1.389 RESID 32 (P): CA 61.503 61.503 61.913 -0.410 RESID 32 (P): CB 31.145 31.145 30.453 0.692 RESID 33 (V): N 125.606 125.606 126.050 -0.444 RESID 33 (V): HA 5.213 5.213 5.173 0.040 RESID 33 (V): C 173.654 173.654 174.024 -0.370 RESID 33 (V): CA 60.044 60.044 59.248 0.796 RESID 33 (V): CB 35.604 35.604 36.208 -0.604 RESID 33 (V): H 9.424 9.424 8.820 0.604 RESID 34 (I): N 128.241 128.241 127.376 0.865 RESID 34 (I): HA 4.833 4.833 4.676 0.157 RESID 34 (I): C 175.605 175.605 174.679 0.926 RESID 34 (I): CA 56.765 56.765 58.641 -1.876 RESID 34 (I): CB 36.799 36.799 38.752 -1.953 RESID 34 (I): H 8.721 8.721 8.957 -0.236 RESID 35 (I): N 125.650 125.650 128.467 -2.817 RESID 35 (I): HA 4.836 4.836 4.719 0.117 RESID 35 (I): C 174.887 174.887 174.442 0.445 RESID 35 (I): CA 60.945 60.945 59.083 1.862 RESID 35 (I): CB 39.210 39.210 37.835 1.375 RESID 35 (I): H 9.034 9.034 9.253 -0.219 RESID 36 (E): N 122.657 122.657 127.292 -4.635 RESID 36 (E): HA 4.861 4.861 4.932 -0.071 RESID 36 (E): C 173.848 173.848 174.789 -0.941 RESID 36 (E): CA 53.932 53.932 54.370 -0.438 RESID 36 (E): CB 35.282 35.282 34.441 0.841 RESID 36 (E): H 8.303 8.303 8.633 -0.330 RESID 37 (R): N 123.228 123.228 126.867 -3.639 RESID 37 (R): HA 2.726 2.726 3.784 -1.058 RESID 37 (R): C 176.359 176.359 175.813 0.546 RESID 37 (R): CA 56.359 56.359 56.774 -0.415 RESID 37 (R): CB 31.341 31.341 30.681 0.660 RESID 37 (R): H 8.856 8.856 8.802 0.054 RESID 38 (Y): N 128.981 128.981 127.923 1.058 RESID 38 (Y): HA 4.352 4.352 4.331 0.021 RESID 38 (Y): C 177.316 177.316 176.519 0.797 RESID 38 (Y): CA 57.712 57.712 58.084 -0.371 RESID 38 (Y): CB 39.472 39.472 40.307 -0.835 RESID 38 (Y): H 8.628 8.628 8.320 0.308 RESID 39 (K): N 130.635 130.635 123.935 6.700 RESID 39 (K): HA 3.822 3.822 3.791 0.031 RESID 39 (K): CA 58.887 58.887 58.491 0.396 RESID 39 (K): CB 31.771 31.771 31.924 -0.153 RESID 39 (K): H 8.594 8.594 7.698 0.896 RESID 40 (G): C 173.447 173.447 173.534 -0.087 RESID 40 (G): CA 44.663 44.663 44.035 0.628 RESID 40 (G): H 5.188 5.188 6.807 -1.619 RESID 41 (E): N 122.836 122.836 121.136 1.700 RESID 41 (E): HA 4.257 4.257 4.339 -0.082 RESID 41 (E): C 176.524 176.524 175.816 0.708 RESID 41 (E): CA 56.525 56.525 56.985 -0.460 RESID 41 (E): CB 30.985 30.985 28.790 2.195 RESID 41 (E): H 7.380 7.380 7.286 0.094 RESID 42 (K): N 124.040 124.040 124.684 -0.644 RESID 42 (K): HA 4.675 4.675 4.432 0.243 RESID 42 (K): C 177.538 177.538 177.030 0.508 RESID 42 (K): CA 55.840 55.840 56.649 -0.809 RESID 42 (K): CB 34.979 34.979 33.195 1.784 RESID 42 (K): H 9.034 9.034 8.285 0.749 RESID 43 (Q): N 119.259 119.259 118.869 0.390 RESID 43 (Q): HA 4.542 4.542 4.408 0.134 RESID 43 (Q): C 177.336 177.336 176.043 1.293 RESID 43 (Q): CA 57.673 57.673 56.363 1.310 RESID 43 (Q): CB 30.782 30.782 28.811 1.971 RESID 43 (Q): H 8.435 8.435 8.416 0.019 RESID 44 (L): N 120.760 120.760 123.068 -2.308 RESID 44 (L): HA 4.695 4.695 4.777 -0.082 RESID 44 (L): CA 53.245 53.245 51.951 1.294 RESID 44 (L): CB 43.596 43.596 42.208 1.388 RESID 44 (L): H 9.126 9.126 7.673 1.453 RESID 45 (P): HA 4.717 4.717 4.580 0.137 RESID 45 (P): C 175.797 175.797 176.182 -0.385 RESID 45 (P): CA 62.111 62.111 62.264 -0.153 RESID 45 (P): CB 32.592 32.592 32.344 0.248 RESID 46 (V): N 119.052 119.052 120.123 -1.071 RESID 46 (V): HA 3.867 3.867 4.516 -0.649 RESID 46 (V): C 175.640 175.640 176.810 -1.170 RESID 46 (V): CA 62.944 62.944 62.263 0.681 RESID 46 (V): CB 32.799 32.799 32.599 0.200 RESID 46 (V): H 8.543 8.543 8.260 0.283 RESID 47 (L): N 130.203 130.203 125.309 4.894 RESID 47 (L): HA 4.309 4.309 4.454 -0.145 RESID 47 (L): C 176.198 176.198 177.142 -0.944 RESID 47 (L): CA 55.006 55.006 54.818 0.188 RESID 47 (L): CB 43.832 43.832 43.339 0.493 RESID 47 (L): H 7.799 7.799 8.332 -0.533 RESID 48 (D): N 122.403 122.403 122.629 -0.226 RESID 48 (D): HA 4.263 4.263 4.564 -0.301 RESID 48 (D): C 175.294 175.294 175.775 -0.481 RESID 48 (D): CA 55.832 55.832 55.233 0.600 RESID 48 (D): CB 40.184 40.184 41.292 -1.109 RESID 48 (D): H 8.780 8.780 8.498 0.282 RESID 49 (K): N 119.569 119.569 117.675 1.894 RESID 49 (K): HA 4.585 4.585 4.522 0.063 RESID 49 (K): C 174.678 174.678 175.946 -1.268 RESID 49 (K): CA 53.652 53.652 55.012 -1.360 RESID 49 (K): CB 35.945 35.945 34.797 1.148 RESID 49 (K): H 7.280 7.280 7.557 -0.277 RESID 50 (T): N 110.862 110.862 114.807 -3.945 RESID 50 (T): HA 4.811 4.811 4.886 -0.075 RESID 50 (T): C 172.425 172.425 174.375 -1.950 RESID 50 (T): CA 62.645 62.645 63.168 -0.523 RESID 50 (T): CB 71.648 71.648 70.876 0.772 RESID 50 (T): H 8.042 8.042 8.240 -0.198 RESID 51 (K): N 120.008 120.008 123.028 -3.020 RESID 51 (K): HA 4.625 4.625 4.617 0.008 RESID 51 (K): C 175.082 175.082 176.184 -1.102 RESID 51 (K): CA 54.704 54.704 56.883 -2.179 RESID 51 (K): CB 32.376 32.376 33.110 -0.734 RESID 51 (K): H 7.119 7.119 7.769 -0.650 RESID 52 (F): N 122.640 122.640 123.770 -1.130 RESID 52 (F): HA 5.337 5.337 4.676 0.661 RESID 52 (F): C 174.213 174.213 174.178 0.035 RESID 52 (F): CA 56.611 56.611 56.981 -0.370 RESID 52 (F): CB 43.140 43.140 43.393 -0.253 RESID 52 (F): H 9.709 9.709 9.394 0.315 RESID 53 (L): N 122.157 122.157 123.466 -1.309 RESID 53 (L): HA 4.947 4.947 4.890 0.057 RESID 53 (L): C 175.769 175.769 175.846 -0.077 RESID 53 (L): CA 52.957 52.957 54.087 -1.130 RESID 53 (L): CB 44.415 44.415 43.114 1.301 RESID 53 (L): H 8.959 8.959 8.512 0.447 RESID 54 (V): N 124.919 124.919 127.057 -2.138 RESID 54 (V): HA 4.559 4.559 4.550 0.009 RESID 54 (V): CA 59.130 59.130 58.642 0.488 RESID 54 (V): CB 34.968 34.968 33.832 1.136 RESID 54 (V): H 8.922 8.922 8.453 0.469 RESID 55 (P): HA 4.441 4.441 4.776 -0.335 RESID 55 (P): C 176.594 176.594 177.884 -1.290 RESID 55 (P): CA 64.315 64.315 62.161 2.154 RESID 55 (P): CB 32.665 32.665 31.771 0.894 RESID 56 (D): N 120.522 120.522 123.350 -2.828 RESID 56 (D): HA 3.862 3.862 4.198 -0.336 RESID 56 (D): C 175.809 175.809 176.533 -0.724 RESID 56 (D): CA 56.749 56.749 56.985 -0.236 RESID 56 (D): CB 40.510 40.510 40.425 0.085 RESID 56 (D): H 8.347 8.347 8.282 0.065 RESID 57 (H): N 113.482 113.482 113.071 0.411 RESID 57 (H): HA 4.720 4.720 4.662 0.058 RESID 57 (H): C 176.507 176.507 175.501 1.006 RESID 57 (H): CA 55.589 55.589 55.706 -0.117 RESID 57 (H): CB 30.643 30.643 29.705 0.938 RESID 57 (H): H 7.557 7.557 7.803 -0.246 RESID 58 (V): N 123.279 123.279 121.066 2.213 RESID 58 (V): HA 3.836 3.836 4.180 -0.344 RESID 58 (V): C 175.019 175.019 174.981 0.038 RESID 58 (V): CA 62.823 62.823 60.935 1.888 RESID 58 (V): CB 32.310 32.310 33.861 -1.551 RESID 58 (V): H 7.345 7.345 7.555 -0.210 RESID 59 (N): N 123.781 123.781 118.525 5.256 RESID 59 (N): HA 5.126 5.126 4.962 0.164 RESID 59 (N): C 176.558 176.558 176.309 0.249 RESID 59 (N): CA 51.485 51.485 51.701 -0.216 RESID 59 (N): CB 40.107 40.107 40.943 -0.836 RESID 59 (N): H 8.735 8.735 8.332 0.403 RESID 60 (M): N 117.453 117.453 118.069 -0.616 RESID 60 (M): HA 4.395 4.395 4.200 0.195 RESID 60 (M): C 178.144 178.144 178.068 0.076 RESID 60 (M): CA 57.097 57.097 57.235 -0.138 RESID 60 (M): CB 30.140 30.140 30.912 -0.772 RESID 60 (M): H 8.227 8.227 9.064 -0.837 RESID 61 (S): N 114.216 114.216 116.513 -2.297 RESID 61 (S): HA 4.111 4.111 4.101 0.010 RESID 61 (S): C 177.335 177.335 177.125 0.210 RESID 61 (S): CA 61.590 61.590 62.458 -0.868 RESID 61 (S): CB 62.402 62.402 62.547 -0.145 RESID 61 (S): H 8.464 8.464 8.084 0.380 RESID 62 (E): N 123.004 123.004 120.515 2.489 RESID 62 (E): HA 4.047 4.047 4.159 -0.112 RESID 62 (E): C 178.686 178.686 178.817 -0.131 RESID 62 (E): CA 58.625 58.625 58.490 0.135 RESID 62 (E): CB 29.654 29.654 29.252 0.402 RESID 62 (E): H 7.994 7.994 7.653 0.341 RESID 63 (L): N 120.818 120.818 122.002 -1.184 RESID 63 (L): HA 3.965 3.965 4.005 -0.040 RESID 63 (L): C 178.046 178.046 178.814 -0.768 RESID 63 (L): CA 57.920 57.920 58.049 -0.129 RESID 63 (L): CB 41.624 41.624 41.317 0.307 RESID 63 (L): H 8.130 8.130 7.802 0.328 RESID 64 (I): N 118.528 118.528 119.688 -1.160 RESID 64 (I): HA 3.369 3.369 3.626 -0.257 RESID 64 (I): C 177.127 177.127 177.709 -0.582 RESID 64 (I): CA 66.678 66.678 65.883 0.795 RESID 64 (I): CB 38.444 38.444 37.713 0.731 RESID 64 (I): H 8.488 8.488 8.705 -0.217 RESID 65 (K): N 118.336 118.336 120.933 -2.597 RESID 65 (K): HA 3.701 3.701 3.959 -0.258 RESID 65 (K): C 179.291 179.291 179.189 0.102 RESID 65 (K): CA 60.440 60.440 60.049 0.391 RESID 65 (K): CB 32.371 32.371 32.382 -0.011 RESID 65 (K): H 7.347 7.347 7.638 -0.291 RESID 66 (I): N 120.171 120.171 120.086 0.085 RESID 66 (I): HA 3.578 3.578 3.708 -0.130 RESID 66 (I): C 178.873 178.873 178.141 0.732 RESID 66 (I): CA 65.160 65.160 65.318 -0.158 RESID 66 (I): CB 38.633 38.633 37.799 0.834 RESID 66 (I): H 7.901 7.901 8.465 -0.564 RESID 67 (I): N 121.185 121.185 120.656 0.529 RESID 67 (I): HA 3.446 3.446 3.529 -0.083 RESID 67 (I): C 177.150 177.150 177.828 -0.678 RESID 67 (I): CA 62.806 62.806 64.763 -1.957 RESID 67 (I): CB 34.995 34.995 37.337 -2.342 RESID 67 (I): H 8.290 8.290 7.995 0.295 RESID 68 (R): N 119.173 119.173 118.699 0.474 RESID 68 (R): HA 2.931 2.931 3.784 -0.853 RESID 68 (R): C 178.496 178.496 178.916 -0.420 RESID 68 (R): CA 60.636 60.636 59.630 1.006 RESID 68 (R): CB 30.440 30.440 29.845 0.596 RESID 68 (R): H 8.438 8.438 8.423 0.015 RESID 69 (R): N 116.511 116.511 120.036 -3.525 RESID 69 (R): HA 4.134 4.134 4.024 0.110 RESID 69 (R): C 180.262 180.262 178.544 1.718 RESID 69 (R): CA 58.707 58.707 59.063 -0.356 RESID 69 (R): CB 29.953 29.953 30.191 -0.238 RESID 69 (R): H 7.497 7.497 8.258 -0.761 RESID 70 (R): N 123.297 123.297 117.808 5.489 RESID 70 (R): HA 4.016 4.016 4.134 -0.118 RESID 70 (R): C 178.700 178.700 178.355 0.345 RESID 70 (R): CA 59.460 59.460 58.461 0.999 RESID 70 (R): CB 30.312 30.312 29.987 0.325 RESID 70 (R): H 8.075 8.075 8.072 0.003 RESID 71 (L): N 116.829 116.829 119.941 -3.112 RESID 71 (L): HA 4.065 4.065 4.228 -0.163 RESID 71 (L): C 174.956 174.956 175.960 -1.004 RESID 71 (L): CA 55.126 55.126 55.523 -0.397 RESID 71 (L): CB 43.246 43.246 42.845 0.401 RESID 71 (L): H 7.719 7.719 8.157 -0.438 RESID 72 (Q): N 114.991 114.991 114.716 0.275 RESID 72 (Q): HA 3.836 3.836 3.884 -0.048 RESID 72 (Q): C 175.683 175.683 175.080 0.603 RESID 72 (Q): CA 56.325 56.325 56.061 0.264 RESID 72 (Q): CB 26.004 26.004 25.383 0.621 RESID 72 (Q): H 7.744 7.744 7.553 0.191 RESID 73 (L): N 115.045 115.045 119.415 -4.370 RESID 73 (L): HA 4.236 4.236 4.042 0.194 RESID 73 (L): C 178.762 178.762 176.854 1.908 RESID 73 (L): CA 54.386 54.386 55.520 -1.133 RESID 73 (L): CB 42.091 42.091 42.334 -0.243 RESID 73 (L): H 7.500 7.500 7.473 0.027 RESID 74 (N): N 121.700 121.700 123.378 -1.678 RESID 74 (N): HA 4.690 4.690 4.550 0.140 RESID 74 (N): C 176.617 176.617 176.311 0.306 RESID 74 (N): CA 52.685 52.685 53.900 -1.214 RESID 74 (N): CB 39.598 39.598 39.599 -0.001 RESID 74 (N): H 9.045 9.045 8.611 0.434 RESID 75 (A): N 123.952 123.952 124.125 -0.173 RESID 75 (A): HA 3.964 3.964 4.273 -0.309 RESID 75 (A): C 178.131 178.131 177.644 0.487 RESID 75 (A): CA 54.868 54.868 53.981 0.887 RESID 75 (A): CB 18.718 18.718 19.146 -0.428 RESID 75 (A): H 8.784 8.784 8.473 0.311 RESID 76 (N): N 112.295 112.295 116.053 -3.758 RESID 76 (N): HA 4.580 4.580 4.648 -0.068 RESID 76 (N): C 175.448 175.448 175.270 0.178 RESID 76 (N): CA 53.214 53.214 53.478 -0.264 RESID 76 (N): CB 38.320 38.320 38.657 -0.337 RESID 76 (N): H 8.391 8.391 8.453 -0.062 RESID 77 (Q): N 120.577 120.577 119.306 1.271 RESID 77 (Q): HA 4.273 4.273 4.562 -0.289 RESID 77 (Q): C 175.045 175.045 173.592 1.453 RESID 77 (Q): CA 55.805 55.805 54.806 0.999 RESID 77 (Q): CB 30.157 30.157 31.503 -1.346 RESID 77 (Q): H 7.552 7.552 7.442 0.110 RESID 78 (A): N 130.670 130.670 123.718 6.952 RESID 78 (A): HA 4.171 4.171 4.547 -0.376 RESID 78 (A): C 176.512 176.512 175.806 0.706 RESID 78 (A): CA 52.842 52.842 51.528 1.314 RESID 78 (A): CB 20.060 20.060 21.013 -0.953 RESID 78 (A): H 8.799 8.799 8.495 0.304 RESID 79 (F): N 119.325 119.325 116.024 3.301 RESID 79 (F): HA 4.434 4.434 4.798 -0.364 RESID 79 (F): C 171.726 171.726 172.886 -1.160 RESID 79 (F): CA 59.145 59.145 55.810 3.335 RESID 79 (F): CB 42.171 42.171 41.055 1.116 RESID 79 (F): H 7.664 7.664 8.125 -0.461 RESID 80 (F): N 126.314 126.314 118.272 8.042 RESID 80 (F): HA 4.392 4.392 4.285 0.107 RESID 80 (F): C 177.169 177.169 173.205 3.964 RESID 80 (F): CA 56.653 56.653 56.427 0.226 RESID 80 (F): CB 41.933 41.933 42.739 -0.806 RESID 80 (F): H 8.508 8.508 8.538 -0.030 RESID 81 (L): N 121.426 121.426 122.997 -1.571 RESID 81 (L): HA 4.851 4.851 5.148 -0.297 RESID 81 (L): C 174.488 174.488 175.243 -0.755 RESID 81 (L): CA 53.197 53.197 53.457 -0.260 RESID 81 (L): CB 45.100 45.100 43.823 1.277 RESID 81 (L): H 8.229 8.229 8.538 -0.309 RESID 82 (L): N 125.155 125.155 127.154 -1.999 RESID 82 (L): HA 4.833 4.833 4.538 0.295 RESID 82 (L): C 177.166 177.166 175.616 1.550 RESID 82 (L): CA 54.197 54.197 54.031 0.166 RESID 82 (L): CB 43.442 43.442 44.198 -0.756 RESID 82 (L): H 9.400 9.400 9.353 0.047 RESID 83 (V): N 123.886 123.886 121.154 2.732 RESID 83 (V): HA 4.379 4.379 4.593 -0.214 RESID 83 (V): C 175.810 175.810 176.350 -0.540 RESID 83 (V): CA 61.677 61.677 61.719 -0.042 RESID 83 (V): CB 33.758 33.758 32.999 0.758 RESID 83 (V): H 8.721 8.721 8.447 0.274 RESID 84 (N): N 126.474 126.474 127.872 -1.398 RESID 84 (N): HA 4.396 4.396 4.535 -0.139 RESID 84 (N): C 175.164 175.164 175.054 0.110 RESID 84 (N): CA 54.738 54.738 54.734 0.004 RESID 84 (N): CB 37.950 37.950 37.697 0.253 RESID 84 (N): H 9.707 9.707 9.651 0.056 RESID 85 (G): N 101.296 101.296 104.377 -3.081 RESID 85 (G): C 173.680 173.680 173.404 0.276 RESID 85 (G): CA 45.603 45.603 44.930 0.673 RESID 85 (G): H 8.644 8.644 8.422 0.222 RESID 86 (H): N 117.238 117.238 119.218 -1.980 RESID 86 (H): HA 5.017 5.017 4.560 0.457 RESID 86 (H): C 173.841 173.841 174.080 -0.239 RESID 86 (H): CA 53.796 53.796 54.165 -0.369 RESID 86 (H): CB 31.280 31.280 31.039 0.241 RESID 86 (H): H 7.918 7.918 8.196 -0.278 RESID 87 (S): N 118.179 118.179 121.742 -3.563 RESID 87 (S): HA 4.699 4.699 4.452 0.247 RESID 87 (S): C 175.904 175.904 174.497 1.407 RESID 87 (S): CA 58.271 58.271 58.413 -0.143 RESID 87 (S): CB 63.735 63.735 61.685 2.050 RESID 87 (S): H 8.977 8.977 8.786 0.191 RESID 88 (M): N 125.472 125.472 122.526 2.946 RESID 88 (M): HA 4.830 4.830 4.666 0.164 RESID 88 (M): C 176.419 176.419 174.957 1.462 RESID 88 (M): CA 54.899 54.899 55.595 -0.696 RESID 88 (M): CB 33.336 33.336 33.401 -0.065 RESID 88 (M): H 9.184 9.184 7.994 1.190 RESID 89 (V): N 120.747 120.747 115.476 5.271 RESID 89 (V): HA 4.232 4.232 4.378 -0.146 RESID 89 (V): C 175.958 175.958 175.085 0.873 RESID 89 (V): CA 63.154 63.154 60.651 2.503 RESID 89 (V): CB 31.878 31.878 33.733 -1.855 RESID 89 (V): H 8.233 8.233 7.500 0.733 RESID 90 (S): N 117.362 117.362 115.900 1.462 RESID 90 (S): HA 4.590 4.590 4.846 -0.256 RESID 90 (S): C 175.741 175.741 175.847 -0.106 RESID 90 (S): CA 57.717 57.717 56.749 0.968 RESID 90 (S): CB 63.223 63.223 65.940 -2.717 RESID 90 (S): H 8.482 8.482 8.071 0.411 RESID 91 (V): N 120.466 120.466 120.991 -0.525 RESID 91 (V): HA 4.047 4.047 3.879 0.168 RESID 91 (V): C 176.329 176.329 175.735 0.594 RESID 91 (V): CA 63.492 63.492 63.992 -0.500 RESID 91 (V): CB 32.568 32.568 31.926 0.642 RESID 91 (V): H 8.188 8.188 8.668 -0.480 RESID 92 (S): N 116.398 116.398 112.804 3.594 RESID 92 (S): HA 4.636 4.636 4.713 -0.077 RESID 92 (S): C 174.159 174.159 174.159 0.000 RESID 92 (S): CA 57.805 57.805 57.774 0.031 RESID 92 (S): CB 63.046 63.046 63.863 -0.817 RESID 92 (S): H 8.370 8.370 8.077 0.293 RESID 93 (T): N 119.211 119.211 121.430 -2.219 RESID 93 (T): HA 4.484 4.484 4.680 -0.196 RESID 93 (T): CA 60.884 60.884 60.648 0.236 RESID 93 (T): CB 70.609 70.609 68.969 1.641 RESID 93 (T): H 7.416 7.416 7.512 -0.096 RESID 94 (P): HA 4.440 4.440 4.414 0.026 RESID 94 (P): C 178.775 178.775 177.026 1.749 RESID 94 (P): CA 62.943 62.943 62.631 0.312 RESID 94 (P): CB 32.649 32.649 32.507 0.142 RESID 95 (I): N 124.174 124.174 122.944 1.230 RESID 95 (I): HA 3.949 3.949 3.827 0.122 RESID 95 (I): C 176.498 176.498 177.055 -0.557 RESID 95 (I): CA 63.904 63.904 62.136 1.768 RESID 95 (I): CB 38.182 38.182 38.217 -0.035 RESID 95 (I): H 9.305 9.305 8.310 0.995 RESID 96 (S): N 116.920 116.920 116.409 0.511 RESID 96 (S): HA 4.029 4.029 4.061 -0.032 RESID 96 (S): C 176.574 176.574 176.478 0.096 RESID 96 (S): CA 61.356 61.356 62.090 -0.734 RESID 96 (S): CB 61.723 61.723 62.179 -0.456 RESID 96 (S): H 8.335 8.335 8.006 0.329 RESID 97 (E): N 123.255 123.255 122.461 0.794 RESID 97 (E): HA 4.278 4.278 4.175 0.103 RESID 97 (E): C 179.716 179.716 179.004 0.712 RESID 97 (E): CA 58.792 58.792 58.861 -0.069 RESID 97 (E): CB 29.562 29.562 29.239 0.323 RESID 97 (E): H 7.376 7.376 7.976 -0.600 RESID 98 (V): N 121.137 121.137 120.340 0.797 RESID 98 (V): HA 3.802 3.802 3.702 0.100 RESID 98 (V): C 177.637 177.637 178.073 -0.436 RESID 98 (V): CA 65.824 65.824 66.162 -0.338 RESID 98 (V): CB 32.154 32.154 30.837 1.317 RESID 98 (V): H 7.387 7.387 7.886 -0.499 RESID 99 (Y): N 118.927 118.927 122.175 -3.248 RESID 99 (Y): HA 3.990 3.990 4.015 -0.025 RESID 99 (Y): C 176.081 176.081 177.073 -0.992 RESID 99 (Y): CA 62.223 62.223 61.890 0.333 RESID 99 (Y): CB 38.982 38.982 38.416 0.566 RESID 99 (Y): H 9.048 9.048 8.517 0.531 RESID 100 (E): N 113.894 113.894 116.079 -2.185 RESID 100 (E): HA 3.846 3.846 3.527 0.319 RESID 100 (E): C 177.989 177.989 178.625 -0.636 RESID 100 (E): CA 59.087 59.087 58.855 0.232 RESID 100 (E): CB 29.382 29.382 28.893 0.489 RESID 100 (E): H 7.422 7.422 8.249 -0.827 RESID 101 (S): N 108.991 108.991 115.199 -6.208 RESID 101 (S): HA 4.524 4.524 4.306 0.218 RESID 101 (S): C 176.628 176.628 176.083 0.545 RESID 101 (S): CA 60.349 60.349 60.637 -0.288 RESID 101 (S): CB 64.741 64.741 63.405 1.336 RESID 101 (S): H 7.424 7.424 7.815 -0.391 RESID 102 (E): N 116.533 116.533 118.792 -2.259 RESID 102 (E): HA 4.744 4.744 4.541 0.203 RESID 102 (E): C 176.774 176.774 176.092 0.682 RESID 102 (E): CA 55.581 55.581 54.918 0.663 RESID 102 (E): CB 30.697 30.697 30.348 0.349 RESID 102 (E): H 8.487 8.487 8.094 0.393 RESID 103 (K): N 118.370 118.370 118.821 -0.451 RESID 103 (K): HA 4.178 4.178 4.008 0.170 RESID 103 (K): C 175.018 175.018 176.520 -1.502 RESID 103 (K): CA 57.329 57.329 56.397 0.932 RESID 103 (K): CB 32.186 32.186 32.286 -0.100 RESID 103 (K): H 7.831 7.831 7.511 0.320 RESID 104 (D): N 123.500 123.500 122.623 0.877 RESID 104 (D): HA 4.755 4.755 4.743 0.012 RESID 104 (D): C 177.383 177.383 177.893 -0.510 RESID 104 (D): CA 53.846 53.846 53.818 0.028 RESID 104 (D): CB 43.411 43.411 43.026 0.384 RESID 104 (D): H 9.041 9.041 8.326 0.715 RESID 105 (E): N 125.448 125.448 121.892 3.556 RESID 105 (E): HA 4.180 4.180 4.176 0.004 RESID 105 (E): C 177.519 177.519 177.023 0.496 RESID 105 (E): CA 59.529 59.529 58.852 0.676 RESID 105 (E): CB 30.044 30.044 29.603 0.441 RESID 105 (E): H 8.906 8.906 8.910 -0.004 RESID 106 (D): N 118.824 118.824 116.639 2.185 RESID 106 (D): HA 4.179 4.179 4.650 -0.471 RESID 106 (D): C 176.223 176.223 177.067 -0.844 RESID 106 (D): CA 54.756 54.756 54.702 0.054 RESID 106 (D): CB 39.999 39.999 41.198 -1.199 RESID 106 (D): H 10.036 10.036 8.177 1.859 RESID 107 (G): N 105.866 105.866 105.936 -0.070 RESID 107 (G): C 175.136 175.136 173.803 1.333 RESID 107 (G): CA 45.222 45.222 45.330 -0.108 RESID 107 (G): H 8.001 8.001 7.954 0.047 RESID 108 (F): N 123.820 123.820 121.599 2.221 RESID 108 (F): HA 4.662 4.662 4.770 -0.108 RESID 108 (F): C 174.899 174.899 174.468 0.431 RESID 108 (F): CA 60.238 60.238 58.163 2.075 RESID 108 (F): CB 40.365 40.365 40.197 0.168 RESID 108 (F): H 9.912 9.912 7.564 2.348 RESID 109 (L): N 120.130 120.130 123.916 -3.786 RESID 109 (L): HA 5.030 5.030 4.800 0.230 RESID 109 (L): C 173.916 173.916 174.682 -0.766 RESID 109 (L): CA 53.424 53.424 53.466 -0.042 RESID 109 (L): CB 45.203 45.203 44.917 0.286 RESID 109 (L): H 7.997 7.997 8.509 -0.512 RESID 110 (Y): N 126.579 126.579 124.374 2.205 RESID 110 (Y): HA 5.003 5.003 4.767 0.236 RESID 110 (Y): C 176.671 176.671 175.211 1.460 RESID 110 (Y): CA 59.058 59.058 57.831 1.227 RESID 110 (Y): CB 39.556 39.556 40.458 -0.902 RESID 110 (Y): H 9.377 9.377 8.889 0.488 RESID 111 (M): N 119.240 119.240 121.053 -1.813 RESID 111 (M): HA 5.486 5.486 5.410 0.075 RESID 111 (M): C 175.695 175.695 174.337 1.358 RESID 111 (M): CA 54.124 54.124 54.731 -0.607 RESID 111 (M): CB 36.960 36.960 37.811 -0.851 RESID 111 (M): H 9.658 9.658 9.022 0.636 RESID 112 (V): N 119.865 119.865 117.802 2.063 RESID 112 (V): HA 5.963 5.963 5.641 0.322 RESID 112 (V): C 175.058 175.058 173.874 1.184 RESID 112 (V): CA 58.911 58.911 59.235 -0.324 RESID 112 (V): CB 36.051 36.051 35.508 0.543 RESID 112 (V): H 8.794 8.794 9.053 -0.259 RESID 113 (Y): N 119.664 119.664 119.693 -0.029 RESID 113 (Y): HA 6.118 6.118 5.816 0.302 RESID 113 (Y): C 173.375 173.375 173.437 -0.062 RESID 113 (Y): CA 54.153 54.153 54.988 -0.835 RESID 113 (Y): CB 43.312 43.312 41.760 1.552 RESID 113 (Y): H 8.315 8.315 8.527 -0.212 RESID 114 (A): N 119.763 119.763 122.961 -3.198 RESID 114 (A): HA 4.800 4.800 4.868 -0.068 RESID 114 (A): C 176.216 176.216 175.254 0.962 RESID 114 (A): CA 51.132 51.132 51.968 -0.836 RESID 114 (A): CB 24.596 24.596 22.355 2.240 RESID 114 (A): H 8.465 8.465 9.012 -0.547 RESID 115 (S): N 114.763 114.763 116.400 -1.637 RESID 115 (S): HA 4.496 4.496 4.745 -0.249 RESID 115 (S): C 172.671 172.671 174.122 -1.451 RESID 115 (S): CA 58.651 58.651 58.276 0.376 RESID 115 (S): CB 63.526 63.526 62.219 1.307 RESID 115 (S): H 9.915 9.915 8.846 1.069 RESID 116 (Q): N 116.611 116.611 124.617 -8.006 RESID 116 (Q): HA 4.484 4.484 4.478 0.006 RESID 116 (Q): C 172.733 172.733 173.763 -1.030 RESID 116 (Q): CA 53.926 53.926 56.135 -2.209 RESID 116 (Q): CB 32.358 32.358 30.863 1.495 RESID 116 (Q): H 7.219 7.219 8.104 -0.885 RESID 117 (E): N 117.623 117.623 122.132 -4.509 RESID 117 (E): HA 3.287 3.287 2.711 0.576 RESID 117 (E): C 175.168 175.168 175.676 -0.508 RESID 117 (E): CA 56.882 56.882 56.947 -0.065 RESID 117 (E): CB 30.522 30.522 29.661 0.861 RESID 117 (E): H 7.882 7.882 8.616 -0.734 RESID 118 (T): N 109.820 109.820 110.644 -0.824 RESID 118 (T): HA 4.066 4.066 4.413 -0.347 RESID 118 (T): C 172.355 172.355 173.468 -1.113 RESID 118 (T): CA 60.029 60.029 60.053 -0.024 RESID 118 (T): CB 70.480 70.480 69.679 0.801 RESID 118 (T): H 6.992 6.992 7.272 -0.280 N HA C CA CB H RESID 3 (M): -2.589 -0.039 1.438 0.470 -2.072 0.277 RESID 4 (G): -0.687 ----- 0.125 0.806 ----- 0.238 RESID 5 (K): -4.801 0.243 0.386 0.303 2.547 -0.050 RESID 6 (T): -0.170 0.114 -0.394 -0.626 0.003 0.294 RESID 7 (F): 5.481 -0.100 0.467 2.458 1.687 1.291 RESID 8 (K): -2.579 -0.230 -2.932 1.557 2.600 1.135 RESID 9 (Q): -6.117 -0.066 -0.734 -1.260 1.215 -0.270 RESID 10 (R): 0.533 0.061 2.415 -0.001 0.814 -0.040 RESID 11 (R): 1.752 0.052 ----- -0.388 1.075 -0.184 RESID 12 (T): -2.760 0.068 -1.055 -1.270 1.052 0.262 RESID 13 (F): -0.032 -0.208 -1.106 0.378 0.079 0.318 RESID 14 (E): -2.966 -0.156 1.488 1.006 -0.219 0.286 RESID 15 (Q): 0.523 -0.231 -0.593 0.198 1.362 -0.853 RESID 16 (R): 1.396 0.104 -1.187 1.823 0.328 0.895 RESID 17 (V): -3.880 0.187 2.577 -0.008 0.437 0.462 RESID 18 (E): 1.509 0.362 -0.991 -1.349 0.163 -1.163 RESID 19 (D): 0.726 -0.069 1.770 0.517 0.598 0.862 RESID 20 (V): -0.824 -0.096 -1.653 -0.640 -0.498 -0.068 RESID 21 (R): 1.812 -0.139 1.689 0.799 0.654 -0.281 RESID 22 (L): -3.750 -0.036 1.875 -0.044 0.094 0.462 RESID 23 (I): 2.209 0.358 -0.137 -1.706 1.671 -0.110 RESID 24 (R): 2.531 -0.033 -0.351 -1.099 -0.797 0.121 RESID 25 (E): -1.074 -0.075 0.397 0.397 0.292 -0.391 RESID 26 (Q): -0.536 -0.134 -0.716 0.029 0.765 -0.409 RESID 27 (H): -2.400 -0.090 ----- 0.114 0.784 0.049 RESID 28 (P): ----- 0.046 ----- 0.306 0.288 ----- RESID 29 (T): -0.345 0.222 -0.847 -0.926 0.243 -0.518 RESID 30 (K): -3.555 -0.032 -0.147 -0.138 -0.034 -0.166 RESID 31 (I): 0.960 -0.197 ----- -0.991 -0.466 0.567 RESID 32 (P): ----- 0.398 -1.389 -0.410 0.692 ----- RESID 33 (V): -0.444 0.040 -0.370 0.796 -0.604 0.604 RESID 34 (I): 0.865 0.157 0.926 -1.876 -1.953 -0.236 RESID 35 (I): -2.817 0.117 0.445 1.862 1.375 -0.219 RESID 36 (E): -4.635 -0.071 -0.941 -0.438 0.841 -0.330 RESID 37 (R): -3.639 -1.058 0.546 -0.415 0.660 0.054 RESID 38 (Y): 1.058 0.021 0.797 -0.371 -0.835 0.308 RESID 39 (K): 6.700 0.031 ----- 0.396 -0.153 0.896 RESID 40 (G): ----- ----- -0.087 0.628 ----- -1.619 RESID 41 (E): 1.700 -0.082 0.708 -0.460 2.195 0.094 RESID 42 (K): -0.644 0.243 0.508 -0.809 1.784 0.749 RESID 43 (Q): 0.390 0.134 1.293 1.310 1.971 0.019 RESID 44 (L): -2.308 -0.082 ----- 1.294 1.388 1.453 RESID 45 (P): ----- 0.137 -0.385 -0.153 0.248 ----- RESID 46 (V): -1.071 -0.649 -1.170 0.681 0.200 0.283 RESID 47 (L): 4.894 -0.145 -0.944 0.188 0.493 -0.533 RESID 48 (D): -0.226 -0.301 -0.481 0.600 -1.109 0.282 RESID 49 (K): 1.894 0.063 -1.268 -1.360 1.148 -0.277 RESID 50 (T): -3.945 -0.075 -1.950 -0.523 0.772 -0.198 RESID 51 (K): -3.020 0.008 -1.102 -2.179 -0.734 -0.650 RESID 52 (F): -1.130 0.661 0.035 -0.370 -0.253 0.315 RESID 53 (L): -1.309 0.057 -0.077 -1.130 1.301 0.447 RESID 54 (V): -2.138 0.009 ----- 0.488 1.136 0.469 RESID 55 (P): ----- -0.335 -1.290 2.154 0.894 ----- RESID 56 (D): -2.828 -0.336 -0.724 -0.236 0.085 0.065 RESID 57 (H): 0.411 0.058 1.006 -0.117 0.938 -0.246 RESID 58 (V): 2.213 -0.344 0.038 1.888 -1.551 -0.210 RESID 59 (N): 5.256 0.164 0.249 -0.216 -0.836 0.403 RESID 60 (M): -0.616 0.195 0.076 -0.138 -0.772 -0.837 RESID 61 (S): -2.297 0.010 0.210 -0.868 -0.145 0.380 RESID 62 (E): 2.489 -0.112 -0.131 0.135 0.402 0.341 RESID 63 (L): -1.184 -0.040 -0.768 -0.129 0.307 0.328 RESID 64 (I): -1.160 -0.257 -0.582 0.795 0.731 -0.217 RESID 65 (K): -2.597 -0.258 0.102 0.391 -0.011 -0.291 RESID 66 (I): 0.085 -0.130 0.732 -0.158 0.834 -0.564 RESID 67 (I): 0.529 -0.083 -0.678 -1.957 -2.342 0.295 RESID 68 (R): 0.474 -0.853 -0.420 1.006 0.596 0.015 RESID 69 (R): -3.525 0.110 1.718 -0.356 -0.238 -0.761 RESID 70 (R): 5.489 -0.118 0.345 0.999 0.325 0.003 RESID 71 (L): -3.112 -0.163 -1.004 -0.397 0.401 -0.438 RESID 72 (Q): 0.275 -0.048 0.603 0.264 0.621 0.191 RESID 73 (L): -4.370 0.194 1.908 -1.133 -0.243 0.027 RESID 74 (N): -1.678 0.140 0.306 -1.214 -0.001 0.434 RESID 75 (A): -0.173 -0.309 0.487 0.887 -0.428 0.311 RESID 76 (N): -3.758 -0.068 0.178 -0.264 -0.337 -0.062 RESID 77 (Q): 1.271 -0.289 1.453 0.999 -1.346 0.110 RESID 78 (A): 6.952 -0.376 0.706 1.314 -0.953 0.304 RESID 79 (F): 3.301 -0.364 -1.160 3.335 1.116 -0.461 RESID 80 (F): 8.042 0.107 3.964 0.226 -0.806 -0.030 RESID 81 (L): -1.571 -0.297 -0.755 -0.260 1.277 -0.309 RESID 82 (L): -1.999 0.295 1.550 0.166 -0.756 0.047 RESID 83 (V): 2.732 -0.214 -0.540 -0.042 0.758 0.274 RESID 84 (N): -1.398 -0.139 0.110 0.004 0.253 0.056 RESID 85 (G): -3.081 ----- 0.276 0.673 ----- 0.222 RESID 86 (H): -1.980 0.457 -0.239 -0.369 0.241 -0.278 RESID 87 (S): -3.563 0.247 1.407 -0.143 2.050 0.191 RESID 88 (M): 2.946 0.164 1.462 -0.696 -0.065 1.190 RESID 89 (V): 5.271 -0.146 0.873 2.503 -1.855 0.733 RESID 90 (S): 1.462 -0.256 -0.106 0.968 -2.717 0.411 RESID 91 (V): -0.525 0.168 0.594 -0.500 0.642 -0.480 RESID 92 (S): 3.594 -0.077 0.000 0.031 -0.817 0.293 RESID 93 (T): -2.219 -0.196 ----- 0.236 1.641 -0.096 RESID 94 (P): ----- 0.026 1.749 0.312 0.142 ----- RESID 95 (I): 1.230 0.122 -0.557 1.768 -0.035 0.995 RESID 96 (S): 0.511 -0.032 0.096 -0.734 -0.456 0.329 RESID 97 (E): 0.794 0.103 0.712 -0.069 0.323 -0.600 RESID 98 (V): 0.797 0.100 -0.436 -0.338 1.317 -0.499 RESID 99 (Y): -3.248 -0.025 -0.992 0.333 0.566 0.531 RESID 100 (E): -2.185 0.319 -0.636 0.232 0.489 -0.827 RESID 101 (S): -6.208 0.218 0.545 -0.288 1.336 -0.391 RESID 102 (E): -2.259 0.203 0.682 0.663 0.349 0.393 RESID 103 (K): -0.451 0.170 -1.502 0.932 -0.100 0.320 RESID 104 (D): 0.877 0.012 -0.510 0.028 0.384 0.715 RESID 105 (E): 3.556 0.004 0.496 0.676 0.441 -0.004 RESID 106 (D): 2.185 -0.471 -0.844 0.054 -1.199 1.859 RESID 107 (G): -0.070 ----- 1.333 -0.108 ----- 0.047 RESID 108 (F): 2.221 -0.108 0.431 2.075 0.168 2.348 RESID 109 (L): -3.786 0.230 -0.766 -0.042 0.286 -0.512 RESID 110 (Y): 2.205 0.236 1.460 1.227 -0.902 0.488 RESID 111 (M): -1.813 0.075 1.358 -0.607 -0.851 0.636 RESID 112 (V): 2.063 0.322 1.184 -0.324 0.543 -0.259 RESID 113 (Y): -0.029 0.302 -0.062 -0.835 1.552 -0.212 RESID 114 (A): -3.198 -0.068 0.962 -0.836 2.240 -0.547 RESID 115 (S): -1.637 -0.249 -1.451 0.376 1.307 1.069 RESID 116 (Q): -8.006 0.006 -1.030 -2.209 1.495 -0.885 RESID 117 (E): -4.509 0.576 -0.508 -0.065 0.861 -0.734 RESID 118 (T): -0.824 -0.347 -1.113 -0.024 0.801 -0.280 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 110 Average Difference: 0.383 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 121 Average Difference: 0.013 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 109 Average Difference: -0.100 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 117 Average Difference: -0.096 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 113 Average Difference: -0.303 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 111 Average Difference: -0.092 +/- 0.591 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.630 -0.294 RESID 2 (A): C 177.974 177.974 176.724 1.250 RESID 2 (A): CA 52.785 52.785 52.393 0.392 RESID 2 (A): CB 19.444 19.444 18.873 0.571 RESID 3 (M): N 119.311 119.311 123.870 -4.559 RESID 3 (M): HA 4.451 4.451 4.562 -0.111 RESID 3 (M): C 176.913 176.913 175.425 1.488 RESID 3 (M): CA 55.679 55.679 55.407 0.272 RESID 3 (M): CB 32.590 32.590 35.130 -2.540 RESID 3 (M): H 8.638 8.638 8.482 0.156 RESID 4 (G): N 110.281 110.281 111.154 -0.873 RESID 4 (G): C 174.180 174.180 173.778 0.402 RESID 4 (G): CA 45.495 45.495 44.922 0.573 RESID 4 (G): H 8.552 8.552 8.536 0.016 RESID 5 (K): N 120.818 120.818 125.607 -4.789 RESID 5 (K): HA 4.509 4.509 4.292 0.217 RESID 5 (K): C 177.605 177.605 176.394 1.211 RESID 5 (K): CA 56.134 56.134 56.292 -0.158 RESID 5 (K): CB 34.813 34.813 33.501 1.312 RESID 5 (K): H 8.133 8.133 8.297 -0.164 RESID 6 (T): N 114.781 114.781 118.344 -3.563 RESID 6 (T): HA 4.421 4.421 4.530 -0.109 RESID 6 (T): C 175.524 175.524 175.557 -0.033 RESID 6 (T): CA 61.127 61.127 61.016 0.111 RESID 6 (T): CB 69.926 69.926 70.303 -0.377 RESID 6 (T): H 8.483 8.483 8.098 0.385 RESID 7 (F): N 125.552 125.552 122.391 3.161 RESID 7 (F): HA 4.005 4.005 4.178 -0.173 RESID 7 (F): C 177.397 177.397 177.202 0.195 RESID 7 (F): CA 63.393 63.393 61.632 1.762 RESID 7 (F): CB 39.567 39.567 38.330 1.237 RESID 7 (F): H 10.245 10.245 8.921 1.324 RESID 8 (K): N 114.053 114.053 118.469 -4.416 RESID 8 (K): HA 3.835 3.835 4.142 -0.307 RESID 8 (K): C 175.520 175.520 178.596 -3.076 RESID 8 (K): CA 59.993 59.993 58.740 1.253 RESID 8 (K): CB 33.689 33.689 31.690 1.999 RESID 8 (K): H 8.775 8.775 7.227 1.548 RESID 9 (Q): N 113.516 113.516 116.746 -3.230 RESID 9 (Q): HA 4.149 4.149 4.045 0.104 RESID 9 (Q): C 177.615 177.615 177.753 -0.138 RESID 9 (Q): CA 56.819 56.819 58.580 -1.761 RESID 9 (Q): CB 30.019 30.019 28.586 1.433 RESID 9 (Q): H 7.355 7.355 8.091 -0.736 RESID 10 (R): N 118.294 118.294 116.187 2.107 RESID 10 (R): HA 4.302 4.302 4.222 0.080 RESID 10 (R): C 179.380 179.380 176.947 2.433 RESID 10 (R): CA 57.268 57.268 57.448 -0.180 RESID 10 (R): CB 31.642 31.642 30.900 0.742 RESID 10 (R): H 7.936 7.936 7.773 0.163 RESID 11 (R): N 121.137 121.137 119.624 1.513 RESID 11 (R): HA 4.680 4.680 4.674 0.006 RESID 11 (R): CA 53.453 53.453 54.924 -1.471 RESID 11 (R): CB 32.938 32.938 32.712 0.226 RESID 11 (R): H 7.390 7.390 7.551 -0.161 RESID 12 (T): N 116.819 116.819 120.195 -3.376 RESID 12 (T): HA 4.359 4.359 4.447 -0.088 RESID 12 (T): C 174.989 174.989 176.624 -1.635 RESID 12 (T): CA 61.748 61.748 62.297 -0.548 RESID 12 (T): CB 71.068 71.068 69.898 1.170 RESID 12 (T): H 8.953 8.953 8.439 0.514 RESID 13 (F): N 123.200 123.200 124.427 -1.227 RESID 13 (F): HA 4.028 4.028 4.188 -0.160 RESID 13 (F): C 176.029 176.029 177.498 -1.469 RESID 13 (F): CA 62.864 62.864 62.771 0.093 RESID 13 (F): CB 39.560 39.560 38.907 0.653 RESID 13 (F): H 9.284 9.284 8.964 0.320 RESID 14 (E): N 115.414 115.414 117.911 -2.497 RESID 14 (E): HA 3.794 3.794 4.135 -0.341 RESID 14 (E): C 180.081 180.081 179.372 0.709 RESID 14 (E): CA 60.619 60.619 60.738 -0.119 RESID 14 (E): CB 28.852 28.852 29.020 -0.168 RESID 14 (E): H 8.973 8.973 8.801 0.172 RESID 15 (Q): N 119.276 119.276 118.274 1.002 RESID 15 (Q): HA 4.000 4.000 4.132 -0.132 RESID 15 (Q): C 177.978 177.978 178.221 -0.243 RESID 15 (Q): CA 58.835 58.835 58.485 0.350 RESID 15 (Q): CB 29.370 29.370 28.205 1.165 RESID 15 (Q): H 7.756 7.756 8.053 -0.297 RESID 16 (R): N 121.336 121.336 120.699 0.637 RESID 16 (R): HA 4.270 4.270 4.181 0.089 RESID 16 (R): C 177.416 177.416 178.637 -1.221 RESID 16 (R): CA 61.375 61.375 59.624 1.751 RESID 16 (R): CB 30.605 30.605 30.195 0.410 RESID 16 (R): H 8.645 8.645 8.279 0.366 RESID 17 (V): N 117.630 117.630 120.302 -2.672 RESID 17 (V): HA 3.857 3.857 3.764 0.093 RESID 17 (V): C 179.748 179.748 176.957 2.791 RESID 17 (V): CA 65.726 65.726 66.074 -0.348 RESID 17 (V): CB 32.194 32.194 31.956 0.238 RESID 17 (V): H 8.373 8.373 8.502 -0.129 RESID 18 (E): N 120.864 120.864 119.255 1.609 RESID 18 (E): HA 4.302 4.302 3.964 0.338 RESID 18 (E): C 177.728 177.728 178.430 -0.702 RESID 18 (E): CA 58.486 58.486 60.033 -1.547 RESID 18 (E): CB 29.382 29.382 29.329 0.053 RESID 18 (E): H 7.368 7.368 8.044 -0.676 RESID 19 (D): N 121.425 121.425 120.425 1.000 RESID 19 (D): HA 4.434 4.434 4.408 0.026 RESID 19 (D): C 179.978 179.978 178.833 1.145 RESID 19 (D): CA 57.422 57.422 57.429 -0.007 RESID 19 (D): CB 41.287 41.287 40.548 0.739 RESID 19 (D): H 8.671 8.671 8.090 0.581 RESID 20 (V): N 119.730 119.730 120.005 -0.275 RESID 20 (V): HA 3.205 3.205 3.301 -0.096 RESID 20 (V): C 176.284 176.284 177.772 -1.488 RESID 20 (V): CA 66.315 66.315 66.517 -0.202 RESID 20 (V): CB 31.107 31.107 31.601 -0.494 RESID 20 (V): H 7.999 7.999 8.290 -0.291 RESID 21 (R): N 121.455 121.455 119.288 2.167 RESID 21 (R): HA 3.814 3.814 3.966 -0.152 RESID 21 (R): C 180.120 180.120 178.898 1.222 RESID 21 (R): CA 59.830 59.830 58.868 0.962 RESID 21 (R): CB 29.946 29.946 29.192 0.754 RESID 21 (R): H 8.098 8.098 7.812 0.286 RESID 22 (L): N 117.826 117.826 121.165 -3.339 RESID 22 (L): HA 4.049 4.049 4.069 -0.020 RESID 22 (L): C 180.115 180.115 178.939 1.176 RESID 22 (L): CA 57.790 57.790 58.112 -0.322 RESID 22 (L): CB 42.142 42.142 41.330 0.812 RESID 22 (L): H 8.207 8.207 8.408 -0.201 RESID 23 (I): N 121.450 121.450 118.585 2.865 RESID 23 (I): HA 4.013 4.013 3.712 0.301 RESID 23 (I): C 178.149 178.149 178.678 -0.529 RESID 23 (I): CA 62.171 62.171 64.153 -1.982 RESID 23 (I): CB 38.106 38.106 36.682 1.424 RESID 23 (I): H 8.105 8.105 8.348 -0.243 RESID 24 (R): N 121.139 121.139 119.302 1.837 RESID 24 (R): HA 3.987 3.987 4.106 -0.119 RESID 24 (R): C 178.702 178.702 178.853 -0.151 RESID 24 (R): CA 57.718 57.718 58.517 -0.799 RESID 24 (R): CB 28.769 28.769 29.785 -1.016 RESID 24 (R): H 8.601 8.601 8.296 0.305 RESID 25 (E): N 118.054 118.054 119.203 -1.149 RESID 25 (E): HA 4.026 4.026 4.146 -0.120 RESID 25 (E): C 178.492 178.492 178.671 -0.179 RESID 25 (E): CA 58.780 58.780 58.806 -0.026 RESID 25 (E): CB 30.001 30.001 29.576 0.425 RESID 25 (E): H 7.423 7.423 7.697 -0.274 RESID 26 (Q): N 116.350 116.350 116.352 -0.002 RESID 26 (Q): HA 3.936 3.936 4.093 -0.157 RESID 26 (Q): C 176.305 176.305 176.653 -0.348 RESID 26 (Q): CA 57.503 57.503 57.233 0.270 RESID 26 (Q): CB 30.207 30.207 29.804 0.403 RESID 26 (Q): H 7.524 7.524 7.779 -0.255 RESID 27 (H): N 116.017 116.017 117.851 -1.834 RESID 27 (H): HA 4.930 4.930 5.125 -0.195 RESID 27 (H): CA 53.054 53.054 52.698 0.356 RESID 27 (H): CB 30.747 30.747 30.264 0.483 RESID 27 (H): H 8.284 8.284 8.056 0.228 RESID 28 (P): HA 4.581 4.581 4.578 0.003 RESID 28 (P): CA 64.919 64.919 64.533 0.386 RESID 28 (P): CB 32.455 32.455 32.007 0.448 RESID 29 (T): N 107.011 107.011 108.334 -1.323 RESID 29 (T): HA 4.599 4.599 4.378 0.221 RESID 29 (T): C 172.884 172.884 173.824 -0.940 RESID 29 (T): CA 60.810 60.810 61.262 -0.452 RESID 29 (T): CB 68.531 68.531 68.834 -0.303 RESID 29 (T): H 7.890 7.890 8.271 -0.381 RESID 30 (K): N 117.679 117.679 121.237 -3.558 RESID 30 (K): HA 4.858 4.858 4.869 -0.011 RESID 30 (K): C 174.310 174.310 174.620 -0.310 RESID 30 (K): CA 53.751 53.751 53.854 -0.103 RESID 30 (K): CB 35.804 35.804 35.651 0.153 RESID 30 (K): H 7.441 7.441 7.656 -0.215 RESID 31 (I): N 122.849 122.849 122.867 -0.018 RESID 31 (I): HA 4.105 4.105 4.282 -0.177 RESID 31 (I): CA 54.801 54.801 56.051 -1.250 RESID 31 (I): CB 38.265 38.265 38.130 0.135 RESID 31 (I): H 9.304 9.304 8.896 0.408 RESID 32 (P): HA 5.159 5.159 4.953 0.206 RESID 32 (P): C 174.164 174.164 176.311 -2.147 RESID 32 (P): CA 61.503 61.503 61.803 -0.300 RESID 32 (P): CB 31.145 31.145 30.500 0.645 RESID 33 (V): N 125.606 125.606 121.134 4.472 RESID 33 (V): HA 5.213 5.213 5.247 -0.034 RESID 33 (V): C 173.654 173.654 174.393 -0.739 RESID 33 (V): CA 60.044 60.044 59.572 0.472 RESID 33 (V): CB 35.604 35.604 36.109 -0.505 RESID 33 (V): H 9.424 9.424 8.615 0.809 RESID 34 (I): N 128.241 128.241 123.563 4.678 RESID 34 (I): HA 4.833 4.833 4.824 0.009 RESID 34 (I): C 175.605 175.605 175.098 0.507 RESID 34 (I): CA 56.765 56.765 58.552 -1.787 RESID 34 (I): CB 36.799 36.799 38.434 -1.635 RESID 34 (I): H 8.721 8.721 8.968 -0.247 RESID 35 (I): N 125.650 125.650 128.524 -2.874 RESID 35 (I): HA 4.836 4.836 4.599 0.237 RESID 35 (I): C 174.887 174.887 174.352 0.535 RESID 35 (I): CA 60.945 60.945 60.392 0.554 RESID 35 (I): CB 39.210 39.210 39.070 0.140 RESID 35 (I): H 9.034 9.034 9.140 -0.106 RESID 36 (E): N 122.657 122.657 126.561 -3.904 RESID 36 (E): HA 4.861 4.861 4.773 0.088 RESID 36 (E): C 173.848 173.848 174.355 -0.507 RESID 36 (E): CA 53.932 53.932 54.115 -0.183 RESID 36 (E): CB 35.282 35.282 34.250 1.032 RESID 36 (E): H 8.303 8.303 8.347 -0.044 RESID 37 (R): N 123.228 123.228 125.481 -2.253 RESID 37 (R): HA 2.726 2.726 3.307 -0.581 RESID 37 (R): C 176.359 176.359 175.779 0.580 RESID 37 (R): CA 56.359 56.359 56.128 0.231 RESID 37 (R): CB 31.341 31.341 30.586 0.755 RESID 37 (R): H 8.856 8.856 8.627 0.229 RESID 38 (Y): N 128.981 128.981 127.801 1.180 RESID 38 (Y): HA 4.352 4.352 4.284 0.068 RESID 38 (Y): C 177.316 177.316 176.530 0.786 RESID 38 (Y): CA 57.712 57.712 58.645 -0.933 RESID 38 (Y): CB 39.472 39.472 40.168 -0.696 RESID 38 (Y): H 8.628 8.628 8.507 0.121 RESID 39 (K): N 130.635 130.635 125.247 5.388 RESID 39 (K): HA 3.822 3.822 3.821 0.001 RESID 39 (K): CA 58.887 58.887 57.958 0.929 RESID 39 (K): CB 31.771 31.771 31.953 -0.182 RESID 39 (K): H 8.594 8.594 7.701 0.893 RESID 40 (G): C 173.447 173.447 173.893 -0.446 RESID 40 (G): CA 44.663 44.663 44.284 0.379 RESID 40 (G): H 5.188 5.188 6.933 -1.745 RESID 41 (E): N 122.836 122.836 121.161 1.675 RESID 41 (E): HA 4.257 4.257 4.328 -0.071 RESID 41 (E): C 176.524 176.524 176.130 0.394 RESID 41 (E): CA 56.525 56.525 55.781 0.744 RESID 41 (E): CB 30.985 30.985 29.187 1.798 RESID 41 (E): H 7.380 7.380 7.434 -0.054 RESID 42 (K): N 124.040 124.040 127.482 -3.442 RESID 42 (K): HA 4.675 4.675 4.529 0.146 RESID 42 (K): C 177.538 177.538 176.842 0.696 RESID 42 (K): CA 55.840 55.840 56.626 -0.786 RESID 42 (K): CB 34.979 34.979 33.393 1.586 RESID 42 (K): H 9.034 9.034 8.769 0.265 RESID 43 (Q): N 119.259 119.259 118.945 0.314 RESID 43 (Q): HA 4.542 4.542 4.440 0.102 RESID 43 (Q): C 177.336 177.336 176.458 0.878 RESID 43 (Q): CA 57.673 57.673 56.984 0.689 RESID 43 (Q): CB 30.782 30.782 30.118 0.664 RESID 43 (Q): H 8.435 8.435 8.893 -0.458 RESID 44 (L): N 120.760 120.760 123.552 -2.792 RESID 44 (L): HA 4.695 4.695 4.606 0.089 RESID 44 (L): CA 53.245 53.245 53.190 0.055 RESID 44 (L): CB 43.596 43.596 42.251 1.345 RESID 44 (L): H 9.126 9.126 8.538 0.588 RESID 45 (P): HA 4.717 4.717 4.656 0.061 RESID 45 (P): C 175.797 175.797 176.512 -0.715 RESID 45 (P): CA 62.111 62.111 62.114 -0.003 RESID 45 (P): CB 32.592 32.592 32.570 0.022 RESID 46 (V): N 119.052 119.052 120.538 -1.486 RESID 46 (V): HA 3.867 3.867 4.019 -0.152 RESID 46 (V): C 175.640 175.640 176.236 -0.596 RESID 46 (V): CA 62.944 62.944 62.619 0.325 RESID 46 (V): CB 32.799 32.799 32.381 0.418 RESID 46 (V): H 8.543 8.543 8.314 0.229 RESID 47 (L): N 130.203 130.203 127.633 2.570 RESID 47 (L): HA 4.309 4.309 4.419 -0.110 RESID 47 (L): C 176.198 176.198 177.471 -1.273 RESID 47 (L): CA 55.006 55.006 55.619 -0.613 RESID 47 (L): CB 43.832 43.832 42.604 1.228 RESID 47 (L): H 7.799 7.799 8.524 -0.725 RESID 48 (D): N 122.403 122.403 124.959 -2.556 RESID 48 (D): HA 4.263 4.263 4.556 -0.293 RESID 48 (D): C 175.294 175.294 176.020 -0.726 RESID 48 (D): CA 55.832 55.832 55.709 0.123 RESID 48 (D): CB 40.184 40.184 41.441 -1.257 RESID 48 (D): H 8.780 8.780 8.579 0.201 RESID 49 (K): N 119.569 119.569 116.811 2.758 RESID 49 (K): HA 4.585 4.585 4.561 0.024 RESID 49 (K): C 174.678 174.678 175.533 -0.855 RESID 49 (K): CA 53.652 53.652 55.114 -1.462 RESID 49 (K): CB 35.945 35.945 34.691 1.254 RESID 49 (K): H 7.280 7.280 7.563 -0.283 RESID 50 (T): N 110.862 110.862 115.000 -4.138 RESID 50 (T): HA 4.811 4.811 4.910 -0.099 RESID 50 (T): C 172.425 172.425 174.262 -1.837 RESID 50 (T): CA 62.645 62.645 62.848 -0.203 RESID 50 (T): CB 71.648 71.648 70.571 1.077 RESID 50 (T): H 8.042 8.042 8.393 -0.351 RESID 51 (K): N 120.008 120.008 122.492 -2.484 RESID 51 (K): HA 4.625 4.625 4.831 -0.206 RESID 51 (K): C 175.082 175.082 175.974 -0.892 RESID 51 (K): CA 54.704 54.704 56.466 -1.762 RESID 51 (K): CB 32.376 32.376 33.228 -0.853 RESID 51 (K): H 7.119 7.119 7.766 -0.647 RESID 52 (F): N 122.640 122.640 124.187 -1.547 RESID 52 (F): HA 5.337 5.337 4.800 0.537 RESID 52 (F): C 174.213 174.213 174.064 0.149 RESID 52 (F): CA 56.611 56.611 56.874 -0.263 RESID 52 (F): CB 43.140 43.140 43.333 -0.193 RESID 52 (F): H 9.709 9.709 9.294 0.415 RESID 53 (L): N 122.157 122.157 123.274 -1.117 RESID 53 (L): HA 4.947 4.947 4.886 0.061 RESID 53 (L): C 175.769 175.769 175.585 0.184 RESID 53 (L): CA 52.957 52.957 53.843 -0.886 RESID 53 (L): CB 44.415 44.415 43.961 0.454 RESID 53 (L): H 8.959 8.959 8.523 0.436 RESID 54 (V): N 124.919 124.919 125.723 -0.804 RESID 54 (V): HA 4.559 4.559 4.536 0.023 RESID 54 (V): CA 59.130 59.130 58.836 0.295 RESID 54 (V): CB 34.968 34.968 33.007 1.961 RESID 54 (V): H 8.922 8.922 8.659 0.263 RESID 55 (P): HA 4.441 4.441 4.664 -0.223 RESID 55 (P): C 176.594 176.594 178.036 -1.442 RESID 55 (P): CA 64.315 64.315 62.031 2.284 RESID 55 (P): CB 32.665 32.665 31.620 1.044 RESID 56 (D): N 120.522 120.522 123.688 -3.166 RESID 56 (D): HA 3.862 3.862 4.177 -0.315 RESID 56 (D): C 175.809 175.809 176.572 -0.763 RESID 56 (D): CA 56.749 56.749 56.804 -0.056 RESID 56 (D): CB 40.510 40.510 40.517 -0.007 RESID 56 (D): H 8.347 8.347 8.194 0.152 RESID 57 (H): N 113.482 113.482 114.835 -1.353 RESID 57 (H): HA 4.720 4.720 4.608 0.112 RESID 57 (H): C 176.507 176.507 175.321 1.186 RESID 57 (H): CA 55.589 55.589 56.053 -0.464 RESID 57 (H): CB 30.643 30.643 29.495 1.148 RESID 57 (H): H 7.557 7.557 8.028 -0.471 RESID 58 (V): N 123.279 123.279 120.769 2.510 RESID 58 (V): HA 3.836 3.836 4.282 -0.446 RESID 58 (V): C 175.019 175.019 174.712 0.307 RESID 58 (V): CA 62.823 62.823 60.541 2.282 RESID 58 (V): CB 32.310 32.310 34.223 -1.913 RESID 58 (V): H 7.345 7.345 7.415 -0.070 RESID 59 (N): N 123.781 123.781 119.784 3.997 RESID 59 (N): HA 5.126 5.126 5.181 -0.055 RESID 59 (N): C 176.558 176.558 176.359 0.199 RESID 59 (N): CA 51.485 51.485 51.353 0.132 RESID 59 (N): CB 40.107 40.107 40.535 -0.428 RESID 59 (N): H 8.735 8.735 8.090 0.645 RESID 60 (M): N 117.453 117.453 119.134 -1.681 RESID 60 (M): HA 4.395 4.395 3.995 0.400 RESID 60 (M): C 178.144 178.144 177.938 0.206 RESID 60 (M): CA 57.097 57.097 60.163 -3.066 RESID 60 (M): CB 30.140 30.140 32.184 -2.044 RESID 60 (M): H 8.227 8.227 8.843 -0.616 RESID 61 (S): N 114.216 114.216 115.873 -1.657 RESID 61 (S): HA 4.111 4.111 4.056 0.055 RESID 61 (S): C 177.335 177.335 177.133 0.202 RESID 61 (S): CA 61.590 61.590 62.242 -0.652 RESID 61 (S): CB 62.402 62.402 62.760 -0.358 RESID 61 (S): H 8.464 8.464 8.108 0.356 RESID 62 (E): N 123.004 123.004 120.650 2.354 RESID 62 (E): HA 4.047 4.047 4.134 -0.087 RESID 62 (E): C 178.686 178.686 178.930 -0.244 RESID 62 (E): CA 58.625 58.625 58.365 0.260 RESID 62 (E): CB 29.654 29.654 29.184 0.470 RESID 62 (E): H 7.994 7.994 7.723 0.271 RESID 63 (L): N 120.818 120.818 122.213 -1.395 RESID 63 (L): HA 3.965 3.965 3.992 -0.027 RESID 63 (L): C 178.046 178.046 178.806 -0.760 RESID 63 (L): CA 57.920 57.920 58.068 -0.148 RESID 63 (L): CB 41.624 41.624 41.694 -0.070 RESID 63 (L): H 8.130 8.130 7.775 0.355 RESID 64 (I): N 118.528 118.528 118.694 -0.166 RESID 64 (I): HA 3.369 3.369 3.593 -0.224 RESID 64 (I): C 177.127 177.127 177.668 -0.541 RESID 64 (I): CA 66.678 66.678 65.270 1.408 RESID 64 (I): CB 38.444 38.444 37.461 0.983 RESID 64 (I): H 8.488 8.488 8.373 0.115 RESID 65 (K): N 118.336 118.336 120.995 -2.659 RESID 65 (K): HA 3.701 3.701 3.938 -0.237 RESID 65 (K): C 179.291 179.291 179.174 0.117 RESID 65 (K): CA 60.440 60.440 60.060 0.380 RESID 65 (K): CB 32.371 32.371 32.172 0.199 RESID 65 (K): H 7.347 7.347 7.584 -0.237 RESID 66 (I): N 120.171 120.171 119.874 0.297 RESID 66 (I): HA 3.578 3.578 3.701 -0.123 RESID 66 (I): C 178.873 178.873 178.086 0.787 RESID 66 (I): CA 65.160 65.160 65.059 0.101 RESID 66 (I): CB 38.633 38.633 38.012 0.621 RESID 66 (I): H 7.901 7.901 7.954 -0.053 RESID 67 (I): N 121.185 121.185 120.820 0.365 RESID 67 (I): HA 3.446 3.446 3.532 -0.086 RESID 67 (I): C 177.150 177.150 177.783 -0.633 RESID 67 (I): CA 62.806 62.806 65.088 -2.282 RESID 67 (I): CB 34.995 34.995 37.434 -2.439 RESID 67 (I): H 8.290 8.290 7.714 0.576 RESID 68 (R): N 119.173 119.173 118.343 0.830 RESID 68 (R): HA 2.931 2.931 3.772 -0.841 RESID 68 (R): C 178.496 178.496 178.571 -0.075 RESID 68 (R): CA 60.636 60.636 59.299 1.337 RESID 68 (R): CB 30.440 30.440 29.779 0.661 RESID 68 (R): H 8.438 8.438 8.402 0.036 RESID 69 (R): N 116.511 116.511 120.765 -4.254 RESID 69 (R): HA 4.134 4.134 3.953 0.181 RESID 69 (R): C 180.262 180.262 178.296 1.966 RESID 69 (R): CA 58.707 58.707 59.489 -0.782 RESID 69 (R): CB 29.953 29.953 30.225 -0.272 RESID 69 (R): H 7.497 7.497 8.294 -0.797 RESID 70 (R): N 123.297 123.297 117.240 6.057 RESID 70 (R): HA 4.016 4.016 4.131 -0.115 RESID 70 (R): C 178.700 178.700 178.351 0.349 RESID 70 (R): CA 59.460 59.460 58.313 1.147 RESID 70 (R): CB 30.312 30.312 29.646 0.666 RESID 70 (R): H 8.075 8.075 7.892 0.183 RESID 71 (L): N 116.829 116.829 119.147 -2.318 RESID 71 (L): HA 4.065 4.065 4.018 0.047 RESID 71 (L): C 174.956 174.956 176.734 -1.778 RESID 71 (L): CA 55.126 55.126 56.455 -1.329 RESID 71 (L): CB 43.246 43.246 42.287 0.959 RESID 71 (L): H 7.719 7.719 7.643 0.076 RESID 72 (Q): N 114.991 114.991 113.277 1.714 RESID 72 (Q): HA 3.836 3.836 3.873 -0.037 RESID 72 (Q): C 175.683 175.683 175.671 0.012 RESID 72 (Q): CA 56.325 56.325 56.053 0.272 RESID 72 (Q): CB 26.004 26.004 26.049 -0.045 RESID 72 (Q): H 7.744 7.744 7.783 -0.039 RESID 73 (L): N 115.045 115.045 113.575 1.470 RESID 73 (L): HA 4.236 4.236 4.173 0.063 RESID 73 (L): C 178.762 178.762 177.133 1.629 RESID 73 (L): CA 54.386 54.386 54.566 -0.180 RESID 73 (L): CB 42.091 42.091 41.850 0.241 RESID 73 (L): H 7.500 7.500 7.540 -0.040 RESID 74 (N): N 121.700 121.700 119.654 2.046 RESID 74 (N): HA 4.690 4.690 4.582 0.108 RESID 74 (N): C 176.617 176.617 176.140 0.477 RESID 74 (N): CA 52.685 52.685 53.259 -0.574 RESID 74 (N): CB 39.598 39.598 40.090 -0.492 RESID 74 (N): H 9.045 9.045 8.201 0.844 RESID 75 (A): N 123.952 123.952 124.288 -0.336 RESID 75 (A): HA 3.964 3.964 4.174 -0.210 RESID 75 (A): C 178.131 178.131 177.799 0.332 RESID 75 (A): CA 54.868 54.868 54.359 0.509 RESID 75 (A): CB 18.718 18.718 19.051 -0.333 RESID 75 (A): H 8.784 8.784 8.516 0.268 RESID 76 (N): N 112.295 112.295 114.914 -2.619 RESID 76 (N): HA 4.580 4.580 4.623 -0.043 RESID 76 (N): C 175.448 175.448 175.060 0.388 RESID 76 (N): CA 53.214 53.214 53.650 -0.436 RESID 76 (N): CB 38.320 38.320 38.463 -0.143 RESID 76 (N): H 8.391 8.391 8.393 -0.002 RESID 77 (Q): N 120.577 120.577 117.704 2.873 RESID 77 (Q): HA 4.273 4.273 4.678 -0.405 RESID 77 (Q): C 175.045 175.045 174.248 0.797 RESID 77 (Q): CA 55.805 55.805 54.723 1.082 RESID 77 (Q): CB 30.157 30.157 30.631 -0.474 RESID 77 (Q): H 7.552 7.552 7.316 0.236 RESID 78 (A): N 130.670 130.670 124.063 6.607 RESID 78 (A): HA 4.171 4.171 4.657 -0.486 RESID 78 (A): C 176.512 176.512 175.352 1.160 RESID 78 (A): CA 52.842 52.842 51.201 1.641 RESID 78 (A): CB 20.060 20.060 21.700 -1.640 RESID 78 (A): H 8.799 8.799 8.847 -0.048 RESID 79 (F): N 119.325 119.325 116.846 2.479 RESID 79 (F): HA 4.434 4.434 5.060 -0.626 RESID 79 (F): C 171.726 171.726 172.920 -1.194 RESID 79 (F): CA 59.145 59.145 55.865 3.280 RESID 79 (F): CB 42.171 42.171 42.044 0.127 RESID 79 (F): H 7.664 7.664 8.150 -0.486 RESID 80 (F): N 126.314 126.314 118.047 8.267 RESID 80 (F): HA 4.392 4.392 4.241 0.151 RESID 80 (F): C 177.169 177.169 172.947 4.222 RESID 80 (F): CA 56.653 56.653 56.382 0.271 RESID 80 (F): CB 41.933 41.933 43.007 -1.073 RESID 80 (F): H 8.508 8.508 9.042 -0.534 RESID 81 (L): N 121.426 121.426 121.384 0.042 RESID 81 (L): HA 4.851 4.851 5.096 -0.245 RESID 81 (L): C 174.488 174.488 174.763 -0.275 RESID 81 (L): CA 53.197 53.197 53.966 -0.769 RESID 81 (L): CB 45.100 45.100 45.305 -0.205 RESID 81 (L): H 8.229 8.229 8.458 -0.229 RESID 82 (L): N 125.155 125.155 125.660 -0.505 RESID 82 (L): HA 4.833 4.833 4.531 0.302 RESID 82 (L): C 177.166 177.166 174.744 2.422 RESID 82 (L): CA 54.197 54.197 53.697 0.500 RESID 82 (L): CB 43.442 43.442 44.392 -0.950 RESID 82 (L): H 9.400 9.400 9.181 0.219 RESID 83 (V): N 123.886 123.886 120.242 3.644 RESID 83 (V): HA 4.379 4.379 4.524 -0.145 RESID 83 (V): C 175.810 175.810 176.508 -0.698 RESID 83 (V): CA 61.677 61.677 60.865 0.812 RESID 83 (V): CB 33.758 33.758 32.780 0.978 RESID 83 (V): H 8.721 8.721 8.546 0.175 RESID 84 (N): N 126.474 126.474 128.206 -1.732 RESID 84 (N): HA 4.396 4.396 4.404 -0.008 RESID 84 (N): C 175.164 175.164 175.212 -0.048 RESID 84 (N): CA 54.738 54.738 54.646 0.092 RESID 84 (N): CB 37.950 37.950 37.471 0.479 RESID 84 (N): H 9.707 9.707 9.372 0.335 RESID 85 (G): N 101.296 101.296 104.422 -3.126 RESID 85 (G): C 173.680 173.680 173.059 0.621 RESID 85 (G): CA 45.603 45.603 45.174 0.429 RESID 85 (G): H 8.644 8.644 8.478 0.166 RESID 86 (H): N 117.238 117.238 113.500 3.738 RESID 86 (H): HA 5.017 5.017 4.690 0.327 RESID 86 (H): C 173.841 173.841 173.720 0.121 RESID 86 (H): CA 53.796 53.796 53.547 0.249 RESID 86 (H): CB 31.280 31.280 32.295 -1.016 RESID 86 (H): H 7.918 7.918 7.820 0.098 RESID 87 (S): N 118.179 118.179 118.755 -0.576 RESID 87 (S): HA 4.699 4.699 4.532 0.167 RESID 87 (S): C 175.904 175.904 174.689 1.215 RESID 87 (S): CA 58.271 58.271 57.535 0.736 RESID 87 (S): CB 63.735 63.735 62.298 1.437 RESID 87 (S): H 8.977 8.977 8.751 0.226 RESID 88 (M): N 125.472 125.472 124.570 0.902 RESID 88 (M): HA 4.830 4.830 4.695 0.135 RESID 88 (M): C 176.419 176.419 175.228 1.191 RESID 88 (M): CA 54.899 54.899 55.704 -0.805 RESID 88 (M): CB 33.336 33.336 33.187 0.149 RESID 88 (M): H 9.184 9.184 8.044 1.140 RESID 89 (V): N 120.747 120.747 119.887 0.860 RESID 89 (V): HA 4.232 4.232 4.406 -0.174 RESID 89 (V): C 175.958 175.958 175.549 0.409 RESID 89 (V): CA 63.154 63.154 60.861 2.293 RESID 89 (V): CB 31.878 31.878 33.385 -1.507 RESID 89 (V): H 8.233 8.233 7.605 0.628 RESID 90 (S): N 117.362 117.362 117.481 -0.119 RESID 90 (S): HA 4.590 4.590 4.670 -0.080 RESID 90 (S): C 175.741 175.741 174.754 0.987 RESID 90 (S): CA 57.717 57.717 58.396 -0.679 RESID 90 (S): CB 63.223 63.223 64.069 -0.846 RESID 90 (S): H 8.482 8.482 8.449 0.033 RESID 91 (V): N 120.466 120.466 115.955 4.511 RESID 91 (V): HA 4.047 4.047 4.287 -0.240 RESID 91 (V): C 176.329 176.329 175.105 1.224 RESID 91 (V): CA 63.492 63.492 63.428 0.064 RESID 91 (V): CB 32.568 32.568 32.266 0.302 RESID 91 (V): H 8.188 8.188 8.285 -0.097 RESID 92 (S): N 116.398 116.398 114.694 1.704 RESID 92 (S): HA 4.636 4.636 4.631 0.005 RESID 92 (S): C 174.159 174.159 174.707 -0.548 RESID 92 (S): CA 57.805 57.805 57.648 0.157 RESID 92 (S): CB 63.046 63.046 63.459 -0.412 RESID 92 (S): H 8.370 8.370 8.038 0.332 RESID 93 (T): N 119.211 119.211 117.182 2.029 RESID 93 (T): HA 4.484 4.484 4.586 -0.102 RESID 93 (T): CA 60.884 60.884 59.427 1.457 RESID 93 (T): CB 70.609 70.609 68.789 1.820 RESID 93 (T): H 7.416 7.416 7.559 -0.143 RESID 94 (P): HA 4.440 4.440 4.691 -0.251 RESID 94 (P): C 178.775 178.775 177.049 1.726 RESID 94 (P): CA 62.943 62.943 62.115 0.828 RESID 94 (P): CB 32.649 32.649 32.506 0.143 RESID 95 (I): N 124.174 124.174 126.577 -2.403 RESID 95 (I): HA 3.949 3.949 3.816 0.133 RESID 95 (I): C 176.498 176.498 176.829 -0.331 RESID 95 (I): CA 63.904 63.904 62.804 1.100 RESID 95 (I): CB 38.182 38.182 38.114 0.068 RESID 95 (I): H 9.305 9.305 8.848 0.457 RESID 96 (S): N 116.920 116.920 115.284 1.636 RESID 96 (S): HA 4.029 4.029 4.053 -0.024 RESID 96 (S): C 176.574 176.574 176.252 0.322 RESID 96 (S): CA 61.356 61.356 62.424 -1.068 RESID 96 (S): CB 61.723 61.723 62.917 -1.194 RESID 96 (S): H 8.335 8.335 8.589 -0.254 RESID 97 (E): N 123.255 123.255 121.477 1.778 RESID 97 (E): HA 4.278 4.278 4.215 0.063 RESID 97 (E): C 179.716 179.716 179.124 0.592 RESID 97 (E): CA 58.792 58.792 59.183 -0.391 RESID 97 (E): CB 29.562 29.562 29.311 0.251 RESID 97 (E): H 7.376 7.376 7.803 -0.427 RESID 98 (V): N 121.137 121.137 121.009 0.128 RESID 98 (V): HA 3.802 3.802 3.665 0.137 RESID 98 (V): C 177.637 177.637 177.966 -0.329 RESID 98 (V): CA 65.824 65.824 66.155 -0.331 RESID 98 (V): CB 32.154 32.154 30.624 1.530 RESID 98 (V): H 7.387 7.387 7.861 -0.474 RESID 99 (Y): N 118.927 118.927 121.659 -2.732 RESID 99 (Y): HA 3.990 3.990 3.969 0.022 RESID 99 (Y): C 176.081 176.081 177.236 -1.155 RESID 99 (Y): CA 62.223 62.223 62.394 -0.171 RESID 99 (Y): CB 38.982 38.982 38.576 0.406 RESID 99 (Y): H 9.048 9.048 8.580 0.468 RESID 100 (E): N 113.894 113.894 116.492 -2.598 RESID 100 (E): HA 3.846 3.846 3.929 -0.083 RESID 100 (E): C 177.989 177.989 178.142 -0.153 RESID 100 (E): CA 59.087 59.087 58.666 0.421 RESID 100 (E): CB 29.382 29.382 28.965 0.417 RESID 100 (E): H 7.422 7.422 8.207 -0.785 RESID 101 (S): N 108.991 108.991 114.082 -5.091 RESID 101 (S): HA 4.524 4.524 4.471 0.053 RESID 101 (S): C 176.628 176.628 175.557 1.071 RESID 101 (S): CA 60.349 60.349 60.353 -0.004 RESID 101 (S): CB 64.741 64.741 63.923 0.818 RESID 101 (S): H 7.424 7.424 7.781 -0.357 RESID 102 (E): N 116.533 116.533 119.242 -2.709 RESID 102 (E): HA 4.744 4.744 4.564 0.180 RESID 102 (E): C 176.774 176.774 175.699 1.075 RESID 102 (E): CA 55.581 55.581 56.139 -0.558 RESID 102 (E): CB 30.697 30.697 31.282 -0.585 RESID 102 (E): H 8.487 8.487 8.086 0.401 RESID 103 (K): N 118.370 118.370 120.212 -1.842 RESID 103 (K): HA 4.178 4.178 3.850 0.328 RESID 103 (K): C 175.018 175.018 176.481 -1.463 RESID 103 (K): CA 57.329 57.329 56.892 0.437 RESID 103 (K): CB 32.186 32.186 31.838 0.348 RESID 103 (K): H 7.831 7.831 7.598 0.233 RESID 104 (D): N 123.500 123.500 124.942 -1.442 RESID 104 (D): HA 4.755 4.755 4.752 0.003 RESID 104 (D): C 177.383 177.383 178.004 -0.621 RESID 104 (D): CA 53.846 53.846 53.638 0.208 RESID 104 (D): CB 43.411 43.411 42.801 0.610 RESID 104 (D): H 9.041 9.041 8.104 0.937 RESID 105 (E): N 125.448 125.448 120.341 5.107 RESID 105 (E): HA 4.180 4.180 4.066 0.114 RESID 105 (E): C 177.519 177.519 176.617 0.902 RESID 105 (E): CA 59.529 59.529 58.996 0.533 RESID 105 (E): CB 30.044 30.044 29.542 0.502 RESID 105 (E): H 8.906 8.906 8.878 0.028 RESID 106 (D): N 118.824 118.824 117.842 0.982 RESID 106 (D): HA 4.179 4.179 4.339 -0.160 RESID 106 (D): C 176.223 176.223 176.726 -0.503 RESID 106 (D): CA 54.756 54.756 54.352 0.404 RESID 106 (D): CB 39.999 39.999 41.218 -1.219 RESID 106 (D): H 10.036 10.036 8.121 1.915 RESID 107 (G): N 105.866 105.866 106.815 -0.949 RESID 107 (G): C 175.136 175.136 174.393 0.743 RESID 107 (G): CA 45.222 45.222 45.091 0.131 RESID 107 (G): H 8.001 8.001 7.794 0.207 RESID 108 (F): N 123.820 123.820 123.211 0.609 RESID 108 (F): HA 4.662 4.662 4.527 0.135 RESID 108 (F): C 174.899 174.899 174.638 0.261 RESID 108 (F): CA 60.238 60.238 59.142 1.096 RESID 108 (F): CB 40.365 40.365 40.037 0.328 RESID 108 (F): H 9.912 9.912 7.495 2.417 RESID 109 (L): N 120.130 120.130 125.191 -5.061 RESID 109 (L): HA 5.030 5.030 4.621 0.409 RESID 109 (L): C 173.916 173.916 174.760 -0.844 RESID 109 (L): CA 53.424 53.424 53.644 -0.220 RESID 109 (L): CB 45.203 45.203 44.649 0.554 RESID 109 (L): H 7.997 7.997 8.694 -0.697 RESID 110 (Y): N 126.579 126.579 126.270 0.309 RESID 110 (Y): HA 5.003 5.003 4.478 0.525 RESID 110 (Y): C 176.671 176.671 175.449 1.222 RESID 110 (Y): CA 59.058 59.058 58.744 0.314 RESID 110 (Y): CB 39.556 39.556 38.624 0.932 RESID 110 (Y): H 9.377 9.377 8.776 0.601 RESID 111 (M): N 119.240 119.240 121.138 -1.898 RESID 111 (M): HA 5.486 5.486 5.141 0.345 RESID 111 (M): C 175.695 175.695 174.815 0.880 RESID 111 (M): CA 54.124 54.124 54.846 -0.722 RESID 111 (M): CB 36.960 36.960 37.030 -0.070 RESID 111 (M): H 9.658 9.658 8.882 0.776 RESID 112 (V): N 119.865 119.865 119.459 0.406 RESID 112 (V): HA 5.963 5.963 5.401 0.562 RESID 112 (V): C 175.058 175.058 174.437 0.621 RESID 112 (V): CA 58.911 58.911 60.621 -1.710 RESID 112 (V): CB 36.051 36.051 36.294 -0.243 RESID 112 (V): H 8.794 8.794 9.008 -0.214 RESID 113 (Y): N 119.664 119.664 119.968 -0.304 RESID 113 (Y): HA 6.118 6.118 5.617 0.501 RESID 113 (Y): C 173.375 173.375 173.478 -0.103 RESID 113 (Y): CA 54.153 54.153 55.287 -1.134 RESID 113 (Y): CB 43.312 43.312 42.028 1.284 RESID 113 (Y): H 8.315 8.315 8.620 -0.305 RESID 114 (A): N 119.763 119.763 122.025 -2.262 RESID 114 (A): HA 4.800 4.800 5.003 -0.203 RESID 114 (A): C 176.216 176.216 175.154 1.062 RESID 114 (A): CA 51.132 51.132 51.929 -0.797 RESID 114 (A): CB 24.596 24.596 22.431 2.165 RESID 114 (A): H 8.465 8.465 9.020 -0.555 RESID 115 (S): N 114.763 114.763 115.623 -0.860 RESID 115 (S): HA 4.496 4.496 4.990 -0.494 RESID 115 (S): C 172.671 172.671 173.531 -0.860 RESID 115 (S): CA 58.651 58.651 57.414 1.237 RESID 115 (S): CB 63.526 63.526 62.275 1.251 RESID 115 (S): H 9.915 9.915 9.105 0.810 RESID 116 (Q): N 116.611 116.611 123.432 -6.821 RESID 116 (Q): HA 4.484 4.484 4.524 -0.040 RESID 116 (Q): C 172.733 172.733 173.761 -1.028 RESID 116 (Q): CA 53.926 53.926 56.015 -2.089 RESID 116 (Q): CB 32.358 32.358 30.792 1.566 RESID 116 (Q): H 7.219 7.219 8.280 -1.061 RESID 117 (E): N 117.623 117.623 120.592 -2.969 RESID 117 (E): HA 3.287 3.287 2.843 0.444 RESID 117 (E): C 175.168 175.168 175.740 -0.572 RESID 117 (E): CA 56.882 56.882 56.840 0.042 RESID 117 (E): CB 30.522 30.522 29.400 1.122 RESID 117 (E): H 7.882 7.882 8.376 -0.494 RESID 118 (T): N 109.820 109.820 111.201 -1.381 RESID 118 (T): HA 4.066 4.066 4.467 -0.401 RESID 118 (T): C 172.355 172.355 173.697 -1.342 RESID 118 (T): CA 60.029 60.029 61.119 -1.090 RESID 118 (T): CB 70.480 70.480 69.791 0.689 RESID 118 (T): H 6.992 6.992 7.486 -0.494 N HA C CA CB H RESID 3 (M): -4.559 -0.111 1.488 0.272 -2.540 0.156 RESID 4 (G): -0.873 ----- 0.402 0.573 ----- 0.016 RESID 5 (K): -4.789 0.217 1.211 -0.158 1.312 -0.164 RESID 6 (T): -3.563 -0.109 -0.033 0.111 -0.377 0.385 RESID 7 (F): 3.161 -0.173 0.195 1.762 1.237 1.324 RESID 8 (K): -4.416 -0.307 -3.076 1.253 1.999 1.548 RESID 9 (Q): -3.230 0.104 -0.138 -1.761 1.433 -0.736 RESID 10 (R): 2.107 0.080 2.433 -0.180 0.742 0.163 RESID 11 (R): 1.513 0.006 ----- -1.471 0.226 -0.161 RESID 12 (T): -3.376 -0.088 -1.635 -0.548 1.170 0.514 RESID 13 (F): -1.227 -0.160 -1.469 0.093 0.653 0.320 RESID 14 (E): -2.497 -0.341 0.709 -0.119 -0.168 0.172 RESID 15 (Q): 1.002 -0.132 -0.243 0.350 1.165 -0.297 RESID 16 (R): 0.637 0.089 -1.221 1.751 0.410 0.366 RESID 17 (V): -2.672 0.093 2.791 -0.348 0.238 -0.129 RESID 18 (E): 1.609 0.338 -0.702 -1.547 0.053 -0.676 RESID 19 (D): 1.000 0.026 1.145 -0.007 0.739 0.581 RESID 20 (V): -0.275 -0.096 -1.488 -0.202 -0.494 -0.291 RESID 21 (R): 2.167 -0.152 1.222 0.962 0.754 0.286 RESID 22 (L): -3.339 -0.020 1.176 -0.322 0.812 -0.201 RESID 23 (I): 2.865 0.301 -0.529 -1.982 1.424 -0.243 RESID 24 (R): 1.837 -0.119 -0.151 -0.799 -1.016 0.305 RESID 25 (E): -1.149 -0.120 -0.179 -0.026 0.425 -0.274 RESID 26 (Q): -0.002 -0.157 -0.348 0.270 0.403 -0.255 RESID 27 (H): -1.834 -0.195 ----- 0.356 0.483 0.228 RESID 28 (P): ----- 0.003 ----- 0.386 0.448 ----- RESID 29 (T): -1.323 0.221 -0.940 -0.452 -0.303 -0.381 RESID 30 (K): -3.558 -0.011 -0.310 -0.103 0.153 -0.215 RESID 31 (I): -0.018 -0.177 ----- -1.250 0.135 0.408 RESID 32 (P): ----- 0.206 -2.147 -0.300 0.645 ----- RESID 33 (V): 4.472 -0.034 -0.739 0.472 -0.505 0.809 RESID 34 (I): 4.678 0.009 0.507 -1.787 -1.635 -0.247 RESID 35 (I): -2.874 0.237 0.535 0.554 0.140 -0.106 RESID 36 (E): -3.904 0.088 -0.507 -0.183 1.032 -0.044 RESID 37 (R): -2.253 -0.581 0.580 0.231 0.755 0.229 RESID 38 (Y): 1.180 0.068 0.786 -0.933 -0.696 0.121 RESID 39 (K): 5.388 0.001 ----- 0.929 -0.182 0.893 RESID 40 (G): ----- ----- -0.446 0.379 ----- -1.745 RESID 41 (E): 1.675 -0.071 0.394 0.744 1.798 -0.054 RESID 42 (K): -3.442 0.146 0.696 -0.786 1.586 0.265 RESID 43 (Q): 0.314 0.102 0.878 0.689 0.664 -0.458 RESID 44 (L): -2.792 0.089 ----- 0.055 1.345 0.588 RESID 45 (P): ----- 0.061 -0.715 -0.003 0.022 ----- RESID 46 (V): -1.486 -0.152 -0.596 0.325 0.418 0.229 RESID 47 (L): 2.570 -0.110 -1.273 -0.613 1.228 -0.725 RESID 48 (D): -2.556 -0.293 -0.726 0.123 -1.257 0.201 RESID 49 (K): 2.758 0.024 -0.855 -1.462 1.254 -0.283 RESID 50 (T): -4.138 -0.099 -1.837 -0.203 1.077 -0.351 RESID 51 (K): -2.484 -0.206 -0.892 -1.762 -0.853 -0.647 RESID 52 (F): -1.547 0.537 0.149 -0.263 -0.193 0.415 RESID 53 (L): -1.117 0.061 0.184 -0.886 0.454 0.436 RESID 54 (V): -0.804 0.023 ----- 0.295 1.961 0.263 RESID 55 (P): ----- -0.223 -1.442 2.284 1.044 ----- RESID 56 (D): -3.166 -0.315 -0.763 -0.056 -0.007 0.152 RESID 57 (H): -1.353 0.112 1.186 -0.464 1.148 -0.471 RESID 58 (V): 2.510 -0.446 0.307 2.282 -1.913 -0.070 RESID 59 (N): 3.997 -0.055 0.199 0.132 -0.428 0.645 RESID 60 (M): -1.681 0.400 0.206 -3.066 -2.044 -0.616 RESID 61 (S): -1.657 0.055 0.202 -0.652 -0.358 0.356 RESID 62 (E): 2.354 -0.087 -0.244 0.260 0.470 0.271 RESID 63 (L): -1.395 -0.027 -0.760 -0.148 -0.070 0.355 RESID 64 (I): -0.166 -0.224 -0.541 1.408 0.983 0.115 RESID 65 (K): -2.659 -0.237 0.117 0.380 0.199 -0.237 RESID 66 (I): 0.297 -0.123 0.787 0.101 0.621 -0.053 RESID 67 (I): 0.365 -0.086 -0.633 -2.282 -2.439 0.576 RESID 68 (R): 0.830 -0.841 -0.075 1.337 0.661 0.036 RESID 69 (R): -4.254 0.181 1.966 -0.782 -0.272 -0.797 RESID 70 (R): 6.057 -0.115 0.349 1.147 0.666 0.183 RESID 71 (L): -2.318 0.047 -1.778 -1.329 0.959 0.076 RESID 72 (Q): 1.714 -0.037 0.012 0.272 -0.045 -0.039 RESID 73 (L): 1.470 0.063 1.629 -0.180 0.241 -0.040 RESID 74 (N): 2.046 0.108 0.477 -0.574 -0.492 0.844 RESID 75 (A): -0.336 -0.210 0.332 0.509 -0.333 0.268 RESID 76 (N): -2.619 -0.043 0.388 -0.436 -0.143 -0.002 RESID 77 (Q): 2.873 -0.405 0.797 1.082 -0.474 0.236 RESID 78 (A): 6.607 -0.486 1.160 1.641 -1.640 -0.048 RESID 79 (F): 2.479 -0.626 -1.194 3.280 0.127 -0.486 RESID 80 (F): 8.267 0.151 4.222 0.271 -1.073 -0.534 RESID 81 (L): 0.042 -0.245 -0.275 -0.769 -0.205 -0.229 RESID 82 (L): -0.505 0.302 2.422 0.500 -0.950 0.219 RESID 83 (V): 3.644 -0.145 -0.698 0.812 0.978 0.175 RESID 84 (N): -1.732 -0.008 -0.048 0.092 0.479 0.335 RESID 85 (G): -3.126 ----- 0.621 0.429 ----- 0.166 RESID 86 (H): 3.738 0.327 0.121 0.249 -1.016 0.098 RESID 87 (S): -0.576 0.167 1.215 0.736 1.437 0.226 RESID 88 (M): 0.902 0.135 1.191 -0.805 0.149 1.140 RESID 89 (V): 0.860 -0.174 0.409 2.293 -1.507 0.628 RESID 90 (S): -0.119 -0.080 0.987 -0.679 -0.846 0.033 RESID 91 (V): 4.511 -0.240 1.224 0.064 0.302 -0.097 RESID 92 (S): 1.704 0.005 -0.548 0.157 -0.412 0.332 RESID 93 (T): 2.029 -0.102 ----- 1.457 1.820 -0.143 RESID 94 (P): ----- -0.251 1.726 0.828 0.143 ----- RESID 95 (I): -2.403 0.133 -0.331 1.100 0.068 0.457 RESID 96 (S): 1.636 -0.024 0.322 -1.068 -1.194 -0.254 RESID 97 (E): 1.778 0.063 0.592 -0.391 0.251 -0.427 RESID 98 (V): 0.128 0.137 -0.329 -0.331 1.530 -0.474 RESID 99 (Y): -2.732 0.022 -1.155 -0.171 0.406 0.468 RESID 100 (E): -2.598 -0.083 -0.153 0.421 0.417 -0.785 RESID 101 (S): -5.091 0.053 1.071 -0.004 0.818 -0.357 RESID 102 (E): -2.709 0.180 1.075 -0.558 -0.585 0.401 RESID 103 (K): -1.842 0.328 -1.463 0.437 0.348 0.233 RESID 104 (D): -1.442 0.003 -0.621 0.208 0.610 0.937 RESID 105 (E): 5.107 0.114 0.902 0.533 0.502 0.028 RESID 106 (D): 0.982 -0.160 -0.503 0.404 -1.219 1.915 RESID 107 (G): -0.949 ----- 0.743 0.131 ----- 0.207 RESID 108 (F): 0.609 0.135 0.261 1.096 0.328 2.417 RESID 109 (L): -5.061 0.409 -0.844 -0.220 0.554 -0.697 RESID 110 (Y): 0.309 0.525 1.222 0.314 0.932 0.601 RESID 111 (M): -1.898 0.345 0.880 -0.722 -0.070 0.776 RESID 112 (V): 0.406 0.562 0.621 -1.710 -0.243 -0.214 RESID 113 (Y): -0.304 0.501 -0.103 -1.134 1.284 -0.305 RESID 114 (A): -2.262 -0.203 1.062 -0.797 2.165 -0.555 RESID 115 (S): -0.860 -0.494 -0.860 1.237 1.251 0.810 RESID 116 (Q): -6.821 -0.040 -1.028 -2.089 1.566 -1.061 RESID 117 (E): -2.969 0.444 -0.572 0.042 1.122 -0.494 RESID 118 (T): -1.381 -0.401 -1.342 -1.090 0.689 -0.494 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 110 Average Difference: 0.272 +/- 2.810 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 121 Average Difference: 0.020 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 109 Average Difference: -0.094 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 117 Average Difference: -0.002 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 113 Average Difference: -0.252 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 111 Average Difference: -0.084 +/- 0.571 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.755 -0.419 RESID 2 (A): C 177.974 177.974 176.184 1.790 RESID 2 (A): CA 52.785 52.785 52.587 0.198 RESID 2 (A): CB 19.444 19.444 19.110 0.334 RESID 3 (M): N 119.311 119.311 123.622 -4.311 RESID 3 (M): HA 4.451 4.451 4.611 -0.160 RESID 3 (M): C 176.913 176.913 175.286 1.627 RESID 3 (M): CA 55.679 55.679 54.920 0.759 RESID 3 (M): CB 32.590 32.590 34.283 -1.693 RESID 3 (M): H 8.638 8.638 8.303 0.335 RESID 4 (G): N 110.281 110.281 111.997 -1.716 RESID 4 (G): C 174.180 174.180 174.310 -0.130 RESID 4 (G): CA 45.495 45.495 45.336 0.159 RESID 4 (G): H 8.552 8.552 8.536 0.016 RESID 5 (K): N 120.818 120.818 125.372 -4.554 RESID 5 (K): HA 4.509 4.509 4.312 0.197 RESID 5 (K): C 177.605 177.605 176.916 0.689 RESID 5 (K): CA 56.134 56.134 56.546 -0.412 RESID 5 (K): CB 34.813 34.813 32.983 1.830 RESID 5 (K): H 8.133 8.133 8.340 -0.207 RESID 6 (T): N 114.781 114.781 113.937 0.844 RESID 6 (T): HA 4.421 4.421 4.518 -0.097 RESID 6 (T): C 175.524 175.524 176.002 -0.478 RESID 6 (T): CA 61.127 61.127 60.778 0.349 RESID 6 (T): CB 69.926 69.926 70.456 -0.530 RESID 6 (T): H 8.483 8.483 8.042 0.441 RESID 7 (F): N 125.552 125.552 121.271 4.281 RESID 7 (F): HA 4.005 4.005 4.153 -0.148 RESID 7 (F): C 177.397 177.397 176.774 0.623 RESID 7 (F): CA 63.393 63.393 60.831 2.562 RESID 7 (F): CB 39.567 39.567 38.215 1.352 RESID 7 (F): H 10.245 10.245 9.119 1.126 RESID 8 (K): N 114.053 114.053 116.929 -2.876 RESID 8 (K): HA 3.835 3.835 3.614 0.221 RESID 8 (K): C 175.520 175.520 178.816 -3.296 RESID 8 (K): CA 59.993 59.993 58.635 1.358 RESID 8 (K): CB 33.689 33.689 31.259 2.430 RESID 8 (K): H 8.775 8.775 7.382 1.393 RESID 9 (Q): N 113.516 113.516 118.446 -4.930 RESID 9 (Q): HA 4.149 4.149 4.132 0.017 RESID 9 (Q): C 177.615 177.615 178.118 -0.503 RESID 9 (Q): CA 56.819 56.819 58.187 -1.368 RESID 9 (Q): CB 30.019 30.019 28.703 1.316 RESID 9 (Q): H 7.355 7.355 7.438 -0.083 RESID 10 (R): N 118.294 118.294 116.718 1.576 RESID 10 (R): HA 4.302 4.302 4.261 0.041 RESID 10 (R): C 179.380 179.380 176.166 3.214 RESID 10 (R): CA 57.268 57.268 56.619 0.649 RESID 10 (R): CB 31.642 31.642 30.651 0.991 RESID 10 (R): H 7.936 7.936 7.796 0.140 RESID 11 (R): N 121.137 121.137 119.360 1.777 RESID 11 (R): HA 4.680 4.680 4.583 0.097 RESID 11 (R): CA 53.453 53.453 54.325 -0.873 RESID 11 (R): CB 32.938 32.938 31.619 1.319 RESID 11 (R): H 7.390 7.390 7.216 0.174 RESID 12 (T): N 116.819 116.819 119.460 -2.641 RESID 12 (T): HA 4.359 4.359 4.292 0.067 RESID 12 (T): C 174.989 174.989 175.873 -0.884 RESID 12 (T): CA 61.748 61.748 62.679 -0.931 RESID 12 (T): CB 71.068 71.068 70.041 1.027 RESID 12 (T): H 8.953 8.953 8.593 0.360 RESID 13 (F): N 123.200 123.200 122.925 0.275 RESID 13 (F): HA 4.028 4.028 4.219 -0.191 RESID 13 (F): C 176.029 176.029 177.059 -1.030 RESID 13 (F): CA 62.864 62.864 62.557 0.307 RESID 13 (F): CB 39.560 39.560 39.456 0.104 RESID 13 (F): H 9.284 9.284 8.965 0.319 RESID 14 (E): N 115.414 115.414 118.459 -3.045 RESID 14 (E): HA 3.794 3.794 4.027 -0.233 RESID 14 (E): C 180.081 180.081 179.143 0.938 RESID 14 (E): CA 60.619 60.619 59.891 0.728 RESID 14 (E): CB 28.852 28.852 28.700 0.152 RESID 14 (E): H 8.973 8.973 8.762 0.211 RESID 15 (Q): N 119.276 119.276 118.855 0.421 RESID 15 (Q): HA 4.000 4.000 4.139 -0.139 RESID 15 (Q): C 177.978 177.978 178.683 -0.705 RESID 15 (Q): CA 58.835 58.835 58.572 0.263 RESID 15 (Q): CB 29.370 29.370 28.154 1.216 RESID 15 (Q): H 7.756 7.756 8.654 -0.898 RESID 16 (R): N 121.336 121.336 120.541 0.795 RESID 16 (R): HA 4.270 4.270 4.198 0.072 RESID 16 (R): C 177.416 177.416 178.668 -1.252 RESID 16 (R): CA 61.375 61.375 59.838 1.537 RESID 16 (R): CB 30.605 30.605 30.177 0.428 RESID 16 (R): H 8.645 8.645 7.989 0.655 RESID 17 (V): N 117.630 117.630 120.450 -2.820 RESID 17 (V): HA 3.857 3.857 3.622 0.235 RESID 17 (V): C 179.748 179.748 177.246 2.502 RESID 17 (V): CA 65.726 65.726 65.893 -0.167 RESID 17 (V): CB 32.194 32.194 31.931 0.263 RESID 17 (V): H 8.373 8.373 8.216 0.157 RESID 18 (E): N 120.864 120.864 119.421 1.443 RESID 18 (E): HA 4.302 4.302 3.947 0.355 RESID 18 (E): C 177.728 177.728 178.614 -0.886 RESID 18 (E): CA 58.486 58.486 60.099 -1.613 RESID 18 (E): CB 29.382 29.382 29.420 -0.038 RESID 18 (E): H 7.368 7.368 8.318 -0.950 RESID 19 (D): N 121.425 121.425 120.351 1.074 RESID 19 (D): HA 4.434 4.434 4.454 -0.019 RESID 19 (D): C 179.978 179.978 178.921 1.057 RESID 19 (D): CA 57.422 57.422 57.486 -0.064 RESID 19 (D): CB 41.287 41.287 40.783 0.503 RESID 19 (D): H 8.671 8.671 8.283 0.388 RESID 20 (V): N 119.730 119.730 120.414 -0.684 RESID 20 (V): HA 3.205 3.205 3.471 -0.266 RESID 20 (V): C 176.284 176.284 176.820 -0.536 RESID 20 (V): CA 66.315 66.315 65.477 0.838 RESID 20 (V): CB 31.107 31.107 31.215 -0.108 RESID 20 (V): H 7.999 7.999 8.016 -0.017 RESID 21 (R): N 121.455 121.455 120.338 1.117 RESID 21 (R): HA 3.814 3.814 3.889 -0.075 RESID 21 (R): C 180.120 180.120 178.490 1.630 RESID 21 (R): CA 59.830 59.830 58.859 0.971 RESID 21 (R): CB 29.946 29.946 29.031 0.915 RESID 21 (R): H 8.098 8.098 8.213 -0.115 RESID 22 (L): N 117.826 117.826 120.907 -3.081 RESID 22 (L): HA 4.049 4.049 3.993 0.056 RESID 22 (L): C 180.115 180.115 178.538 1.577 RESID 22 (L): CA 57.790 57.790 58.085 -0.295 RESID 22 (L): CB 42.142 42.142 41.701 0.441 RESID 22 (L): H 8.207 8.207 8.194 0.013 RESID 23 (I): N 121.450 121.450 119.169 2.281 RESID 23 (I): HA 4.013 4.013 3.715 0.298 RESID 23 (I): C 178.149 178.149 177.576 0.573 RESID 23 (I): CA 62.171 62.171 63.651 -1.480 RESID 23 (I): CB 38.106 38.106 37.842 0.264 RESID 23 (I): H 8.105 8.105 7.796 0.309 RESID 24 (R): N 121.139 121.139 119.746 1.393 RESID 24 (R): HA 3.987 3.987 4.068 -0.081 RESID 24 (R): C 178.702 178.702 178.827 -0.125 RESID 24 (R): CA 57.718 57.718 58.892 -1.174 RESID 24 (R): CB 28.769 28.769 29.737 -0.968 RESID 24 (R): H 8.601 8.601 8.227 0.374 RESID 25 (E): N 118.054 118.054 118.586 -0.532 RESID 25 (E): HA 4.026 4.026 4.106 -0.080 RESID 25 (E): C 178.492 178.492 178.344 0.148 RESID 25 (E): CA 58.780 58.780 58.613 0.167 RESID 25 (E): CB 30.001 30.001 29.619 0.382 RESID 25 (E): H 7.423 7.423 8.110 -0.687 RESID 26 (Q): N 116.350 116.350 116.460 -0.110 RESID 26 (Q): HA 3.936 3.936 4.051 -0.115 RESID 26 (Q): C 176.305 176.305 176.841 -0.536 RESID 26 (Q): CA 57.503 57.503 57.342 0.161 RESID 26 (Q): CB 30.207 30.207 29.571 0.636 RESID 26 (Q): H 7.524 7.524 7.757 -0.233 RESID 27 (H): N 116.017 116.017 118.829 -2.812 RESID 27 (H): HA 4.930 4.930 5.104 -0.174 RESID 27 (H): CA 53.054 53.054 53.004 0.050 RESID 27 (H): CB 30.747 30.747 29.753 0.994 RESID 27 (H): H 8.284 8.284 8.167 0.117 RESID 28 (P): HA 4.581 4.581 4.571 0.010 RESID 28 (P): CA 64.919 64.919 64.430 0.489 RESID 28 (P): CB 32.455 32.455 32.238 0.217 RESID 29 (T): N 107.011 107.011 107.702 -0.691 RESID 29 (T): HA 4.599 4.599 4.317 0.282 RESID 29 (T): C 172.884 172.884 173.819 -0.935 RESID 29 (T): CA 60.810 60.810 61.786 -0.976 RESID 29 (T): CB 68.531 68.531 68.415 0.116 RESID 29 (T): H 7.890 7.890 8.386 -0.496 RESID 30 (K): N 117.679 117.679 121.241 -3.562 RESID 30 (K): HA 4.858 4.858 4.933 -0.075 RESID 30 (K): C 174.310 174.310 174.697 -0.387 RESID 30 (K): CA 53.751 53.751 53.921 -0.170 RESID 30 (K): CB 35.804 35.804 35.798 0.006 RESID 30 (K): H 7.441 7.441 7.598 -0.157 RESID 31 (I): N 122.849 122.849 123.402 -0.553 RESID 31 (I): HA 4.105 4.105 4.131 -0.026 RESID 31 (I): CA 54.801 54.801 58.168 -3.367 RESID 31 (I): CB 38.265 38.265 39.106 -0.841 RESID 31 (I): H 9.304 9.304 8.871 0.433 RESID 32 (P): HA 5.159 5.159 5.002 0.157 RESID 32 (P): C 174.164 174.164 175.659 -1.495 RESID 32 (P): CA 61.503 61.503 62.164 -0.661 RESID 32 (P): CB 31.145 31.145 31.105 0.040 RESID 33 (V): N 125.606 125.606 125.617 -0.011 RESID 33 (V): HA 5.213 5.213 5.115 0.098 RESID 33 (V): C 173.654 173.654 173.766 -0.112 RESID 33 (V): CA 60.044 60.044 58.945 1.099 RESID 33 (V): CB 35.604 35.604 36.305 -0.701 RESID 33 (V): H 9.424 9.424 8.497 0.927 RESID 34 (I): N 128.241 128.241 126.931 1.310 RESID 34 (I): HA 4.833 4.833 5.084 -0.251 RESID 34 (I): C 175.605 175.605 175.274 0.331 RESID 34 (I): CA 56.765 56.765 58.230 -1.465 RESID 34 (I): CB 36.799 36.799 39.299 -2.500 RESID 34 (I): H 8.721 8.721 8.984 -0.263 RESID 35 (I): N 125.650 125.650 127.662 -2.012 RESID 35 (I): HA 4.836 4.836 4.795 0.041 RESID 35 (I): C 174.887 174.887 174.714 0.173 RESID 35 (I): CA 60.945 60.945 58.953 1.992 RESID 35 (I): CB 39.210 39.210 37.865 1.345 RESID 35 (I): H 9.034 9.034 8.905 0.129 RESID 36 (E): N 122.657 122.657 127.737 -5.080 RESID 36 (E): HA 4.861 4.861 4.702 0.159 RESID 36 (E): C 173.848 173.848 174.184 -0.336 RESID 36 (E): CA 53.932 53.932 53.787 0.145 RESID 36 (E): CB 35.282 35.282 34.469 0.813 RESID 36 (E): H 8.303 8.303 8.692 -0.389 RESID 37 (R): N 123.228 123.228 124.700 -1.472 RESID 37 (R): HA 2.726 2.726 3.608 -0.882 RESID 37 (R): C 176.359 176.359 175.698 0.661 RESID 37 (R): CA 56.359 56.359 55.636 0.723 RESID 37 (R): CB 31.341 31.341 31.069 0.272 RESID 37 (R): H 8.856 8.856 8.426 0.430 RESID 38 (Y): N 128.981 128.981 127.738 1.243 RESID 38 (Y): HA 4.352 4.352 4.214 0.138 RESID 38 (Y): C 177.316 177.316 176.501 0.815 RESID 38 (Y): CA 57.712 57.712 58.345 -0.633 RESID 38 (Y): CB 39.472 39.472 40.075 -0.603 RESID 38 (Y): H 8.628 8.628 8.290 0.338 RESID 39 (K): N 130.635 130.635 125.250 5.385 RESID 39 (K): HA 3.822 3.822 3.869 -0.047 RESID 39 (K): CA 58.887 58.887 58.082 0.805 RESID 39 (K): CB 31.771 31.771 32.007 -0.236 RESID 39 (K): H 8.594 8.594 7.977 0.617 RESID 40 (G): C 173.447 173.447 173.440 0.007 RESID 40 (G): CA 44.663 44.663 43.914 0.749 RESID 40 (G): H 5.188 5.188 6.326 -1.138 RESID 41 (E): N 122.836 122.836 120.428 2.408 RESID 41 (E): HA 4.257 4.257 4.340 -0.083 RESID 41 (E): C 176.524 176.524 175.896 0.628 RESID 41 (E): CA 56.525 56.525 56.113 0.412 RESID 41 (E): CB 30.985 30.985 29.735 1.250 RESID 41 (E): H 7.380 7.380 7.410 -0.030 RESID 42 (K): N 124.040 124.040 123.991 0.049 RESID 42 (K): HA 4.675 4.675 4.520 0.155 RESID 42 (K): C 177.538 177.538 177.257 0.281 RESID 42 (K): CA 55.840 55.840 56.484 -0.645 RESID 42 (K): CB 34.979 34.979 33.913 1.065 RESID 42 (K): H 9.034 9.034 8.532 0.502 RESID 43 (Q): N 119.259 119.259 117.050 2.209 RESID 43 (Q): HA 4.542 4.542 4.321 0.221 RESID 43 (Q): C 177.336 177.336 176.014 1.322 RESID 43 (Q): CA 57.673 57.673 56.747 0.926 RESID 43 (Q): CB 30.782 30.782 30.298 0.484 RESID 43 (Q): H 8.435 8.435 8.732 -0.297 RESID 44 (L): N 120.760 120.760 123.626 -2.866 RESID 44 (L): HA 4.695 4.695 4.823 -0.128 RESID 44 (L): CA 53.245 53.245 52.219 1.026 RESID 44 (L): CB 43.596 43.596 41.684 1.912 RESID 44 (L): H 9.126 9.126 8.336 0.790 RESID 45 (P): HA 4.717 4.717 4.533 0.184 RESID 45 (P): C 175.797 175.797 176.085 -0.288 RESID 45 (P): CA 62.111 62.111 62.352 -0.241 RESID 45 (P): CB 32.592 32.592 32.448 0.144 RESID 46 (V): N 119.052 119.052 121.263 -2.211 RESID 46 (V): HA 3.867 3.867 4.658 -0.791 RESID 46 (V): C 175.640 175.640 176.309 -0.669 RESID 46 (V): CA 62.944 62.944 61.463 1.481 RESID 46 (V): CB 32.799 32.799 33.684 -0.885 RESID 46 (V): H 8.543 8.543 8.203 0.340 RESID 47 (L): N 130.203 130.203 126.839 3.364 RESID 47 (L): HA 4.309 4.309 4.414 -0.105 RESID 47 (L): C 176.198 176.198 177.344 -1.146 RESID 47 (L): CA 55.006 55.006 55.310 -0.304 RESID 47 (L): CB 43.832 43.832 42.438 1.394 RESID 47 (L): H 7.799 7.799 8.557 -0.758 RESID 48 (D): N 122.403 122.403 119.561 2.842 RESID 48 (D): HA 4.263 4.263 4.582 -0.319 RESID 48 (D): C 175.294 175.294 175.677 -0.383 RESID 48 (D): CA 55.832 55.832 55.859 -0.027 RESID 48 (D): CB 40.184 40.184 41.415 -1.231 RESID 48 (D): H 8.780 8.780 8.523 0.257 RESID 49 (K): N 119.569 119.569 117.746 1.823 RESID 49 (K): HA 4.585 4.585 4.540 0.044 RESID 49 (K): C 174.678 174.678 175.641 -0.963 RESID 49 (K): CA 53.652 53.652 55.513 -1.861 RESID 49 (K): CB 35.945 35.945 35.416 0.529 RESID 49 (K): H 7.280 7.280 7.986 -0.706 RESID 50 (T): N 110.862 110.862 111.989 -1.127 RESID 50 (T): HA 4.811 4.811 4.649 0.162 RESID 50 (T): C 172.425 172.425 174.509 -2.084 RESID 50 (T): CA 62.645 62.645 62.873 -0.228 RESID 50 (T): CB 71.648 71.648 69.959 1.689 RESID 50 (T): H 8.042 8.042 8.202 -0.160 RESID 51 (K): N 120.008 120.008 122.693 -2.685 RESID 51 (K): HA 4.625 4.625 4.604 0.021 RESID 51 (K): C 175.082 175.082 175.981 -0.899 RESID 51 (K): CA 54.704 54.704 56.898 -2.194 RESID 51 (K): CB 32.376 32.376 32.497 -0.121 RESID 51 (K): H 7.119 7.119 7.814 -0.695 RESID 52 (F): N 122.640 122.640 125.284 -2.644 RESID 52 (F): HA 5.337 5.337 4.766 0.571 RESID 52 (F): C 174.213 174.213 174.235 -0.022 RESID 52 (F): CA 56.611 56.611 57.120 -0.509 RESID 52 (F): CB 43.140 43.140 43.085 0.055 RESID 52 (F): H 9.709 9.709 9.352 0.357 RESID 53 (L): N 122.157 122.157 123.344 -1.187 RESID 53 (L): HA 4.947 4.947 5.002 -0.055 RESID 53 (L): C 175.769 175.769 175.106 0.663 RESID 53 (L): CA 52.957 52.957 53.853 -0.896 RESID 53 (L): CB 44.415 44.415 44.064 0.351 RESID 53 (L): H 8.959 8.959 8.369 0.590 RESID 54 (V): N 124.919 124.919 124.003 0.916 RESID 54 (V): HA 4.559 4.559 4.546 0.013 RESID 54 (V): CA 59.130 59.130 57.870 1.260 RESID 54 (V): CB 34.968 34.968 33.264 1.704 RESID 54 (V): H 8.922 8.922 8.466 0.456 RESID 55 (P): HA 4.441 4.441 4.831 -0.390 RESID 55 (P): C 176.594 176.594 178.164 -1.570 RESID 55 (P): CA 64.315 64.315 62.197 2.118 RESID 55 (P): CB 32.665 32.665 32.097 0.568 RESID 56 (D): N 120.522 120.522 123.377 -2.855 RESID 56 (D): HA 3.862 3.862 4.181 -0.319 RESID 56 (D): C 175.809 175.809 176.241 -0.432 RESID 56 (D): CA 56.749 56.749 56.645 0.104 RESID 56 (D): CB 40.510 40.510 40.204 0.306 RESID 56 (D): H 8.347 8.347 8.326 0.021 RESID 57 (H): N 113.482 113.482 113.761 -0.279 RESID 57 (H): HA 4.720 4.720 4.555 0.165 RESID 57 (H): C 176.507 176.507 175.500 1.007 RESID 57 (H): CA 55.589 55.589 56.130 -0.541 RESID 57 (H): CB 30.643 30.643 29.828 0.815 RESID 57 (H): H 7.557 7.557 8.115 -0.558 RESID 58 (V): N 123.279 123.279 118.077 5.202 RESID 58 (V): HA 3.836 3.836 4.517 -0.681 RESID 58 (V): C 175.019 175.019 174.969 0.050 RESID 58 (V): CA 62.823 62.823 60.242 2.581 RESID 58 (V): CB 32.310 32.310 33.632 -1.322 RESID 58 (V): H 7.345 7.345 7.467 -0.122 RESID 59 (N): N 123.781 123.781 117.413 6.368 RESID 59 (N): HA 5.126 5.126 5.006 0.120 RESID 59 (N): C 176.558 176.558 176.493 0.065 RESID 59 (N): CA 51.485 51.485 51.297 0.188 RESID 59 (N): CB 40.107 40.107 40.936 -0.829 RESID 59 (N): H 8.735 8.735 8.166 0.569 RESID 60 (M): N 117.453 117.453 118.450 -0.997 RESID 60 (M): HA 4.395 4.395 4.094 0.301 RESID 60 (M): C 178.144 178.144 178.271 -0.127 RESID 60 (M): CA 57.097 57.097 58.096 -0.999 RESID 60 (M): CB 30.140 30.140 31.335 -1.195 RESID 60 (M): H 8.227 8.227 8.318 -0.091 RESID 61 (S): N 114.216 114.216 115.423 -1.207 RESID 61 (S): HA 4.111 4.111 4.083 0.028 RESID 61 (S): C 177.335 177.335 177.075 0.260 RESID 61 (S): CA 61.590 61.590 62.423 -0.833 RESID 61 (S): CB 62.402 62.402 62.518 -0.116 RESID 61 (S): H 8.464 8.464 8.593 -0.129 RESID 62 (E): N 123.004 123.004 121.302 1.702 RESID 62 (E): HA 4.047 4.047 4.065 -0.018 RESID 62 (E): C 178.686 178.686 178.852 -0.166 RESID 62 (E): CA 58.625 58.625 59.106 -0.481 RESID 62 (E): CB 29.654 29.654 29.396 0.258 RESID 62 (E): H 7.994 7.994 7.582 0.412 RESID 63 (L): N 120.818 120.818 121.658 -0.840 RESID 63 (L): HA 3.965 3.965 3.979 -0.014 RESID 63 (L): C 178.046 178.046 178.905 -0.859 RESID 63 (L): CA 57.920 57.920 57.924 -0.004 RESID 63 (L): CB 41.624 41.624 41.602 0.021 RESID 63 (L): H 8.130 8.130 7.805 0.325 RESID 64 (I): N 118.528 118.528 119.551 -1.023 RESID 64 (I): HA 3.369 3.369 3.621 -0.252 RESID 64 (I): C 177.127 177.127 177.678 -0.551 RESID 64 (I): CA 66.678 66.678 66.126 0.552 RESID 64 (I): CB 38.444 38.444 37.558 0.886 RESID 64 (I): H 8.488 8.488 8.669 -0.181 RESID 65 (K): N 118.336 118.336 120.768 -2.432 RESID 65 (K): HA 3.701 3.701 4.016 -0.315 RESID 65 (K): C 179.291 179.291 179.155 0.136 RESID 65 (K): CA 60.440 60.440 59.947 0.493 RESID 65 (K): CB 32.371 32.371 32.230 0.141 RESID 65 (K): H 7.347 7.347 7.943 -0.596 RESID 66 (I): N 120.171 120.171 120.683 -0.512 RESID 66 (I): HA 3.578 3.578 3.702 -0.124 RESID 66 (I): C 178.873 178.873 178.300 0.573 RESID 66 (I): CA 65.160 65.160 65.245 -0.085 RESID 66 (I): CB 38.633 38.633 37.949 0.684 RESID 66 (I): H 7.901 7.901 8.251 -0.350 RESID 67 (I): N 121.185 121.185 120.738 0.447 RESID 67 (I): HA 3.446 3.446 3.571 -0.125 RESID 67 (I): C 177.150 177.150 177.600 -0.450 RESID 67 (I): CA 62.806 62.806 64.207 -1.401 RESID 67 (I): CB 34.995 34.995 37.327 -2.332 RESID 67 (I): H 8.290 8.290 8.339 -0.049 RESID 68 (R): N 119.173 119.173 119.199 -0.026 RESID 68 (R): HA 2.931 2.931 3.810 -0.879 RESID 68 (R): C 178.496 178.496 178.680 -0.184 RESID 68 (R): CA 60.636 60.636 59.929 0.707 RESID 68 (R): CB 30.440 30.440 29.922 0.518 RESID 68 (R): H 8.438 8.438 8.190 0.248 RESID 69 (R): N 116.511 116.511 119.924 -3.413 RESID 69 (R): HA 4.134 4.134 4.018 0.116 RESID 69 (R): C 180.262 180.262 179.091 1.171 RESID 69 (R): CA 58.707 58.707 59.182 -0.475 RESID 69 (R): CB 29.953 29.953 30.051 -0.098 RESID 69 (R): H 7.497 7.497 8.353 -0.856 RESID 70 (R): N 123.297 123.297 119.596 3.701 RESID 70 (R): HA 4.016 4.016 4.124 -0.108 RESID 70 (R): C 178.700 178.700 178.251 0.449 RESID 70 (R): CA 59.460 59.460 58.754 0.706 RESID 70 (R): CB 30.312 30.312 29.699 0.613 RESID 70 (R): H 8.075 8.075 7.928 0.147 RESID 71 (L): N 116.829 116.829 118.122 -1.293 RESID 71 (L): HA 4.065 4.065 4.366 -0.301 RESID 71 (L): C 174.956 174.956 176.004 -1.048 RESID 71 (L): CA 55.126 55.126 54.818 0.308 RESID 71 (L): CB 43.246 43.246 42.106 1.140 RESID 71 (L): H 7.719 7.719 7.750 -0.031 RESID 72 (Q): N 114.991 114.991 114.395 0.596 RESID 72 (Q): HA 3.836 3.836 3.843 -0.007 RESID 72 (Q): C 175.683 175.683 175.295 0.388 RESID 72 (Q): CA 56.325 56.325 56.343 -0.018 RESID 72 (Q): CB 26.004 26.004 25.897 0.107 RESID 72 (Q): H 7.744 7.744 7.542 0.202 RESID 73 (L): N 115.045 115.045 119.377 -4.332 RESID 73 (L): HA 4.236 4.236 4.037 0.199 RESID 73 (L): C 178.762 178.762 177.283 1.479 RESID 73 (L): CA 54.386 54.386 55.230 -0.844 RESID 73 (L): CB 42.091 42.091 41.285 0.805 RESID 73 (L): H 7.500 7.500 7.677 -0.177 RESID 74 (N): N 121.700 121.700 123.723 -2.023 RESID 74 (N): HA 4.690 4.690 4.489 0.201 RESID 74 (N): C 176.617 176.617 175.997 0.620 RESID 74 (N): CA 52.685 52.685 53.970 -1.285 RESID 74 (N): CB 39.598 39.598 39.814 -0.216 RESID 74 (N): H 9.045 9.045 8.582 0.463 RESID 75 (A): N 123.952 123.952 122.771 1.181 RESID 75 (A): HA 3.964 3.964 4.277 -0.313 RESID 75 (A): C 178.131 178.131 177.652 0.479 RESID 75 (A): CA 54.868 54.868 53.374 1.494 RESID 75 (A): CB 18.718 18.718 19.400 -0.682 RESID 75 (A): H 8.784 8.784 8.688 0.096 RESID 76 (N): N 112.295 112.295 115.930 -3.635 RESID 76 (N): HA 4.580 4.580 4.618 -0.038 RESID 76 (N): C 175.448 175.448 175.346 0.102 RESID 76 (N): CA 53.214 53.214 53.779 -0.565 RESID 76 (N): CB 38.320 38.320 38.949 -0.629 RESID 76 (N): H 8.391 8.391 8.108 0.283 RESID 77 (Q): N 120.577 120.577 118.892 1.685 RESID 77 (Q): HA 4.273 4.273 4.525 -0.252 RESID 77 (Q): C 175.045 175.045 174.151 0.894 RESID 77 (Q): CA 55.805 55.805 54.840 0.965 RESID 77 (Q): CB 30.157 30.157 30.258 -0.101 RESID 77 (Q): H 7.552 7.552 7.692 -0.140 RESID 78 (A): N 130.670 130.670 126.200 4.470 RESID 78 (A): HA 4.171 4.171 4.527 -0.356 RESID 78 (A): C 176.512 176.512 176.125 0.387 RESID 78 (A): CA 52.842 52.842 51.282 1.560 RESID 78 (A): CB 20.060 20.060 20.735 -0.675 RESID 78 (A): H 8.799 8.799 8.362 0.437 RESID 79 (F): N 119.325 119.325 116.803 2.522 RESID 79 (F): HA 4.434 4.434 4.758 -0.324 RESID 79 (F): C 171.726 171.726 172.677 -0.951 RESID 79 (F): CA 59.145 59.145 57.139 2.006 RESID 79 (F): CB 42.171 42.171 41.237 0.934 RESID 79 (F): H 7.664 7.664 7.975 -0.311 RESID 80 (F): N 126.314 126.314 117.727 8.587 RESID 80 (F): HA 4.392 4.392 4.607 -0.215 RESID 80 (F): C 177.169 177.169 173.797 3.372 RESID 80 (F): CA 56.653 56.653 56.159 0.494 RESID 80 (F): CB 41.933 41.933 43.552 -1.619 RESID 80 (F): H 8.508 8.508 9.061 -0.553 RESID 81 (L): N 121.426 121.426 122.888 -1.462 RESID 81 (L): HA 4.851 4.851 5.287 -0.436 RESID 81 (L): C 174.488 174.488 174.887 -0.399 RESID 81 (L): CA 53.197 53.197 53.761 -0.564 RESID 81 (L): CB 45.100 45.100 44.451 0.649 RESID 81 (L): H 8.229 8.229 8.348 -0.119 RESID 82 (L): N 125.155 125.155 126.903 -1.748 RESID 82 (L): HA 4.833 4.833 4.608 0.225 RESID 82 (L): C 177.166 177.166 175.173 1.993 RESID 82 (L): CA 54.197 54.197 53.663 0.534 RESID 82 (L): CB 43.442 43.442 44.826 -1.384 RESID 82 (L): H 9.400 9.400 9.071 0.329 RESID 83 (V): N 123.886 123.886 123.378 0.508 RESID 83 (V): HA 4.379 4.379 4.319 0.060 RESID 83 (V): C 175.810 175.810 176.889 -1.079 RESID 83 (V): CA 61.677 61.677 62.448 -0.771 RESID 83 (V): CB 33.758 33.758 31.689 2.069 RESID 83 (V): H 8.721 8.721 8.311 0.410 RESID 84 (N): N 126.474 126.474 125.607 0.867 RESID 84 (N): HA 4.396 4.396 4.460 -0.064 RESID 84 (N): C 175.164 175.164 175.264 -0.100 RESID 84 (N): CA 54.738 54.738 55.323 -0.585 RESID 84 (N): CB 37.950 37.950 38.287 -0.337 RESID 84 (N): H 9.707 9.707 9.469 0.238 RESID 85 (G): N 101.296 101.296 104.954 -3.658 RESID 85 (G): C 173.680 173.680 173.133 0.547 RESID 85 (G): CA 45.603 45.603 44.794 0.809 RESID 85 (G): H 8.644 8.644 8.280 0.364 RESID 86 (H): N 117.238 117.238 119.962 -2.724 RESID 86 (H): HA 5.017 5.017 4.777 0.240 RESID 86 (H): C 173.841 173.841 174.292 -0.451 RESID 86 (H): CA 53.796 53.796 54.488 -0.692 RESID 86 (H): CB 31.280 31.280 31.964 -0.684 RESID 86 (H): H 7.918 7.918 8.354 -0.436 RESID 87 (S): N 118.179 118.179 121.395 -3.216 RESID 87 (S): HA 4.699 4.699 4.602 0.097 RESID 87 (S): C 175.904 175.904 174.356 1.548 RESID 87 (S): CA 58.271 58.271 58.274 -0.003 RESID 87 (S): CB 63.735 63.735 62.524 1.211 RESID 87 (S): H 8.977 8.977 8.780 0.197 RESID 88 (M): N 125.472 125.472 122.805 2.667 RESID 88 (M): HA 4.830 4.830 4.505 0.325 RESID 88 (M): C 176.419 176.419 176.753 -0.334 RESID 88 (M): CA 54.899 54.899 55.755 -0.856 RESID 88 (M): CB 33.336 33.336 32.516 0.820 RESID 88 (M): H 9.184 9.184 8.544 0.640 RESID 89 (V): N 120.747 120.747 119.591 1.156 RESID 89 (V): HA 4.232 4.232 4.161 0.071 RESID 89 (V): C 175.958 175.958 175.231 0.727 RESID 89 (V): CA 63.154 63.154 61.383 1.771 RESID 89 (V): CB 31.878 31.878 33.335 -1.457 RESID 89 (V): H 8.233 8.233 7.961 0.272 RESID 90 (S): N 117.362 117.362 117.030 0.332 RESID 90 (S): HA 4.590 4.590 4.807 -0.217 RESID 90 (S): C 175.741 175.741 175.764 -0.023 RESID 90 (S): CA 57.717 57.717 56.998 0.719 RESID 90 (S): CB 63.223 63.223 65.045 -1.822 RESID 90 (S): H 8.482 8.482 8.271 0.211 RESID 91 (V): N 120.466 120.466 119.474 0.992 RESID 91 (V): HA 4.047 4.047 3.907 0.140 RESID 91 (V): C 176.329 176.329 176.367 -0.038 RESID 91 (V): CA 63.492 63.492 64.439 -0.947 RESID 91 (V): CB 32.568 32.568 31.669 0.898 RESID 91 (V): H 8.188 8.188 8.612 -0.424 RESID 92 (S): N 116.398 116.398 115.731 0.667 RESID 92 (S): HA 4.636 4.636 4.406 0.230 RESID 92 (S): C 174.159 174.159 174.813 -0.654 RESID 92 (S): CA 57.805 57.805 59.157 -1.351 RESID 92 (S): CB 63.046 63.046 63.059 -0.014 RESID 92 (S): H 8.370 8.370 8.417 -0.047 RESID 93 (T): N 119.211 119.211 119.645 -0.434 RESID 93 (T): HA 4.484 4.484 4.654 -0.170 RESID 93 (T): CA 60.884 60.884 60.621 0.263 RESID 93 (T): CB 70.609 70.609 69.019 1.591 RESID 93 (T): H 7.416 7.416 7.460 -0.044 RESID 94 (P): HA 4.440 4.440 4.558 -0.118 RESID 94 (P): C 178.775 178.775 177.091 1.684 RESID 94 (P): CA 62.943 62.943 62.354 0.589 RESID 94 (P): CB 32.649 32.649 32.771 -0.122 RESID 95 (I): N 124.174 124.174 122.998 1.176 RESID 95 (I): HA 3.949 3.949 3.851 0.098 RESID 95 (I): C 176.498 176.498 176.996 -0.498 RESID 95 (I): CA 63.904 63.904 63.279 0.625 RESID 95 (I): CB 38.182 38.182 38.220 -0.038 RESID 95 (I): H 9.305 9.305 7.793 1.512 RESID 96 (S): N 116.920 116.920 116.749 0.171 RESID 96 (S): HA 4.029 4.029 4.075 -0.046 RESID 96 (S): C 176.574 176.574 176.258 0.316 RESID 96 (S): CA 61.356 61.356 61.978 -0.622 RESID 96 (S): CB 61.723 61.723 62.367 -0.644 RESID 96 (S): H 8.335 8.335 8.623 -0.288 RESID 97 (E): N 123.255 123.255 122.978 0.277 RESID 97 (E): HA 4.278 4.278 4.348 -0.070 RESID 97 (E): C 179.716 179.716 178.887 0.829 RESID 97 (E): CA 58.792 58.792 58.584 0.207 RESID 97 (E): CB 29.562 29.562 29.196 0.366 RESID 97 (E): H 7.376 7.376 7.997 -0.621 RESID 98 (V): N 121.137 121.137 120.651 0.486 RESID 98 (V): HA 3.802 3.802 3.685 0.117 RESID 98 (V): C 177.637 177.637 177.981 -0.344 RESID 98 (V): CA 65.824 65.824 66.552 -0.728 RESID 98 (V): CB 32.154 32.154 31.256 0.898 RESID 98 (V): H 7.387 7.387 7.813 -0.426 RESID 99 (Y): N 118.927 118.927 121.653 -2.726 RESID 99 (Y): HA 3.990 3.990 4.020 -0.030 RESID 99 (Y): C 176.081 176.081 176.963 -0.882 RESID 99 (Y): CA 62.223 62.223 61.551 0.672 RESID 99 (Y): CB 38.982 38.982 38.442 0.540 RESID 99 (Y): H 9.048 9.048 8.376 0.672 RESID 100 (E): N 113.894 113.894 116.112 -2.218 RESID 100 (E): HA 3.846 3.846 3.788 0.058 RESID 100 (E): C 177.989 177.989 178.089 -0.100 RESID 100 (E): CA 59.087 59.087 58.386 0.701 RESID 100 (E): CB 29.382 29.382 28.956 0.426 RESID 100 (E): H 7.422 7.422 8.047 -0.625 RESID 101 (S): N 108.991 108.991 113.480 -4.489 RESID 101 (S): HA 4.524 4.524 4.428 0.096 RESID 101 (S): C 176.628 176.628 175.342 1.286 RESID 101 (S): CA 60.349 60.349 59.681 0.668 RESID 101 (S): CB 64.741 64.741 64.103 0.638 RESID 101 (S): H 7.424 7.424 7.800 -0.376 RESID 102 (E): N 116.533 116.533 119.294 -2.761 RESID 102 (E): HA 4.744 4.744 4.597 0.147 RESID 102 (E): C 176.774 176.774 175.449 1.325 RESID 102 (E): CA 55.581 55.581 55.719 -0.138 RESID 102 (E): CB 30.697 30.697 31.467 -0.770 RESID 102 (E): H 8.487 8.487 7.799 0.688 RESID 103 (K): N 118.370 118.370 120.387 -2.017 RESID 103 (K): HA 4.178 4.178 3.938 0.240 RESID 103 (K): C 175.018 175.018 176.687 -1.669 RESID 103 (K): CA 57.329 57.329 56.728 0.601 RESID 103 (K): CB 32.186 32.186 31.330 0.856 RESID 103 (K): H 7.831 7.831 7.571 0.260 RESID 104 (D): N 123.500 123.500 125.527 -2.027 RESID 104 (D): HA 4.755 4.755 4.692 0.063 RESID 104 (D): C 177.383 177.383 177.669 -0.286 RESID 104 (D): CA 53.846 53.846 54.627 -0.781 RESID 104 (D): CB 43.411 43.411 42.202 1.209 RESID 104 (D): H 9.041 9.041 8.216 0.825 RESID 105 (E): N 125.448 125.448 121.591 3.857 RESID 105 (E): HA 4.180 4.180 4.108 0.072 RESID 105 (E): C 177.519 177.519 176.608 0.911 RESID 105 (E): CA 59.529 59.529 58.919 0.610 RESID 105 (E): CB 30.044 30.044 29.662 0.382 RESID 105 (E): H 8.906 8.906 8.923 -0.017 RESID 106 (D): N 118.824 118.824 115.129 3.695 RESID 106 (D): HA 4.179 4.179 4.620 -0.441 RESID 106 (D): C 176.223 176.223 177.230 -1.007 RESID 106 (D): CA 54.756 54.756 53.958 0.798 RESID 106 (D): CB 39.999 39.999 40.528 -0.529 RESID 106 (D): H 10.036 10.036 8.165 1.871 RESID 107 (G): N 105.866 105.866 107.445 -1.579 RESID 107 (G): C 175.136 175.136 173.750 1.386 RESID 107 (G): CA 45.222 45.222 45.034 0.188 RESID 107 (G): H 8.001 8.001 7.819 0.182 RESID 108 (F): N 123.820 123.820 120.832 2.988 RESID 108 (F): HA 4.662 4.662 5.188 -0.526 RESID 108 (F): C 174.899 174.899 174.384 0.515 RESID 108 (F): CA 60.238 60.238 58.512 1.726 RESID 108 (F): CB 40.365 40.365 40.945 -0.580 RESID 108 (F): H 9.912 9.912 8.201 1.711 RESID 109 (L): N 120.130 120.130 121.292 -1.162 RESID 109 (L): HA 5.030 5.030 4.736 0.294 RESID 109 (L): C 173.916 173.916 174.623 -0.707 RESID 109 (L): CA 53.424 53.424 53.624 -0.200 RESID 109 (L): CB 45.203 45.203 44.922 0.281 RESID 109 (L): H 7.997 7.997 8.456 -0.459 RESID 110 (Y): N 126.579 126.579 124.863 1.716 RESID 110 (Y): HA 5.003 5.003 4.750 0.253 RESID 110 (Y): C 176.671 176.671 174.873 1.798 RESID 110 (Y): CA 59.058 59.058 57.490 1.568 RESID 110 (Y): CB 39.556 39.556 39.777 -0.221 RESID 110 (Y): H 9.377 9.377 8.955 0.422 RESID 111 (M): N 119.240 119.240 121.842 -2.602 RESID 111 (M): HA 5.486 5.486 5.193 0.293 RESID 111 (M): C 175.695 175.695 174.814 0.881 RESID 111 (M): CA 54.124 54.124 54.605 -0.481 RESID 111 (M): CB 36.960 36.960 36.708 0.252 RESID 111 (M): H 9.658 9.658 9.112 0.546 RESID 112 (V): N 119.865 119.865 116.030 3.835 RESID 112 (V): HA 5.963 5.963 5.552 0.411 RESID 112 (V): C 175.058 175.058 174.573 0.485 RESID 112 (V): CA 58.911 58.911 59.110 -0.199 RESID 112 (V): CB 36.051 36.051 35.214 0.837 RESID 112 (V): H 8.794 8.794 9.148 -0.354 RESID 113 (Y): N 119.664 119.664 119.311 0.353 RESID 113 (Y): HA 6.118 6.118 5.795 0.323 RESID 113 (Y): C 173.375 173.375 173.549 -0.174 RESID 113 (Y): CA 54.153 54.153 55.379 -1.226 RESID 113 (Y): CB 43.312 43.312 41.692 1.620 RESID 113 (Y): H 8.315 8.315 8.415 -0.100 RESID 114 (A): N 119.763 119.763 123.639 -3.876 RESID 114 (A): HA 4.800 4.800 5.192 -0.392 RESID 114 (A): C 176.216 176.216 175.400 0.816 RESID 114 (A): CA 51.132 51.132 51.447 -0.315 RESID 114 (A): CB 24.596 24.596 22.700 1.896 RESID 114 (A): H 8.465 8.465 9.177 -0.712 RESID 115 (S): N 114.763 114.763 116.004 -1.241 RESID 115 (S): HA 4.496 4.496 4.917 -0.421 RESID 115 (S): C 172.671 172.671 173.761 -1.090 RESID 115 (S): CA 58.651 58.651 57.531 1.120 RESID 115 (S): CB 63.526 63.526 61.651 1.875 RESID 115 (S): H 9.915 9.915 8.965 0.950 RESID 116 (Q): N 116.611 116.611 124.361 -7.750 RESID 116 (Q): HA 4.484 4.484 4.548 -0.064 RESID 116 (Q): C 172.733 172.733 173.830 -1.097 RESID 116 (Q): CA 53.926 53.926 56.089 -2.163 RESID 116 (Q): CB 32.358 32.358 31.491 0.867 RESID 116 (Q): H 7.219 7.219 8.135 -0.916 RESID 117 (E): N 117.623 117.623 120.181 -2.558 RESID 117 (E): HA 3.287 3.287 2.819 0.468 RESID 117 (E): C 175.168 175.168 175.062 0.106 RESID 117 (E): CA 56.882 56.882 56.929 -0.047 RESID 117 (E): CB 30.522 30.522 29.629 0.893 RESID 117 (E): H 7.882 7.882 8.498 -0.616 RESID 118 (T): N 109.820 109.820 108.470 1.350 RESID 118 (T): HA 4.066 4.066 4.199 -0.133 RESID 118 (T): C 172.355 172.355 173.682 -1.327 RESID 118 (T): CA 60.029 60.029 60.638 -0.609 RESID 118 (T): CB 70.480 70.480 70.142 0.338 RESID 118 (T): H 6.992 6.992 7.238 -0.246 N HA C CA CB H RESID 3 (M): -4.311 -0.160 1.627 0.759 -1.693 0.335 RESID 4 (G): -1.716 ----- -0.130 0.159 ----- 0.016 RESID 5 (K): -4.554 0.197 0.689 -0.412 1.830 -0.207 RESID 6 (T): 0.844 -0.097 -0.478 0.349 -0.530 0.441 RESID 7 (F): 4.281 -0.148 0.623 2.562 1.352 1.126 RESID 8 (K): -2.876 0.221 -3.296 1.358 2.430 1.393 RESID 9 (Q): -4.930 0.017 -0.503 -1.368 1.316 -0.083 RESID 10 (R): 1.576 0.041 3.214 0.649 0.991 0.140 RESID 11 (R): 1.777 0.097 ----- -0.873 1.319 0.174 RESID 12 (T): -2.641 0.067 -0.884 -0.931 1.027 0.360 RESID 13 (F): 0.275 -0.191 -1.030 0.307 0.104 0.319 RESID 14 (E): -3.045 -0.233 0.938 0.728 0.152 0.211 RESID 15 (Q): 0.421 -0.139 -0.705 0.263 1.216 -0.898 RESID 16 (R): 0.795 0.072 -1.252 1.537 0.428 0.655 RESID 17 (V): -2.820 0.235 2.502 -0.167 0.263 0.157 RESID 18 (E): 1.443 0.355 -0.886 -1.613 -0.038 -0.950 RESID 19 (D): 1.074 -0.019 1.057 -0.064 0.503 0.388 RESID 20 (V): -0.684 -0.266 -0.536 0.838 -0.108 -0.017 RESID 21 (R): 1.117 -0.075 1.630 0.971 0.915 -0.115 RESID 22 (L): -3.081 0.056 1.577 -0.295 0.441 0.013 RESID 23 (I): 2.281 0.298 0.573 -1.480 0.264 0.309 RESID 24 (R): 1.393 -0.081 -0.125 -1.174 -0.968 0.374 RESID 25 (E): -0.532 -0.080 0.148 0.167 0.382 -0.687 RESID 26 (Q): -0.110 -0.115 -0.536 0.161 0.636 -0.233 RESID 27 (H): -2.812 -0.174 ----- 0.050 0.994 0.117 RESID 28 (P): ----- 0.010 ----- 0.489 0.217 ----- RESID 29 (T): -0.691 0.282 -0.935 -0.976 0.116 -0.496 RESID 30 (K): -3.562 -0.075 -0.387 -0.170 0.006 -0.157 RESID 31 (I): -0.553 -0.026 ----- -3.367 -0.841 0.433 RESID 32 (P): ----- 0.157 -1.495 -0.661 0.040 ----- RESID 33 (V): -0.011 0.098 -0.112 1.099 -0.701 0.927 RESID 34 (I): 1.310 -0.251 0.331 -1.465 -2.500 -0.263 RESID 35 (I): -2.012 0.041 0.173 1.992 1.345 0.129 RESID 36 (E): -5.080 0.159 -0.336 0.145 0.813 -0.389 RESID 37 (R): -1.472 -0.882 0.661 0.723 0.272 0.430 RESID 38 (Y): 1.243 0.138 0.815 -0.633 -0.603 0.338 RESID 39 (K): 5.385 -0.047 ----- 0.805 -0.236 0.617 RESID 40 (G): ----- ----- 0.007 0.749 ----- -1.138 RESID 41 (E): 2.408 -0.083 0.628 0.412 1.250 -0.030 RESID 42 (K): 0.049 0.155 0.281 -0.645 1.065 0.502 RESID 43 (Q): 2.209 0.221 1.322 0.926 0.484 -0.297 RESID 44 (L): -2.866 -0.128 ----- 1.026 1.912 0.790 RESID 45 (P): ----- 0.184 -0.288 -0.241 0.144 ----- RESID 46 (V): -2.211 -0.791 -0.669 1.481 -0.885 0.340 RESID 47 (L): 3.364 -0.105 -1.146 -0.304 1.394 -0.758 RESID 48 (D): 2.842 -0.319 -0.383 -0.027 -1.231 0.257 RESID 49 (K): 1.823 0.044 -0.963 -1.861 0.529 -0.706 RESID 50 (T): -1.127 0.162 -2.084 -0.228 1.689 -0.160 RESID 51 (K): -2.685 0.021 -0.899 -2.194 -0.121 -0.695 RESID 52 (F): -2.644 0.571 -0.022 -0.509 0.055 0.357 RESID 53 (L): -1.187 -0.055 0.663 -0.896 0.351 0.590 RESID 54 (V): 0.916 0.013 ----- 1.260 1.704 0.456 RESID 55 (P): ----- -0.390 -1.570 2.118 0.568 ----- RESID 56 (D): -2.855 -0.319 -0.432 0.104 0.306 0.021 RESID 57 (H): -0.279 0.165 1.007 -0.541 0.815 -0.558 RESID 58 (V): 5.202 -0.681 0.050 2.581 -1.322 -0.122 RESID 59 (N): 6.368 0.120 0.065 0.188 -0.829 0.569 RESID 60 (M): -0.997 0.301 -0.127 -0.999 -1.195 -0.091 RESID 61 (S): -1.207 0.028 0.260 -0.833 -0.116 -0.129 RESID 62 (E): 1.702 -0.018 -0.166 -0.481 0.258 0.412 RESID 63 (L): -0.840 -0.014 -0.859 -0.004 0.021 0.325 RESID 64 (I): -1.023 -0.252 -0.551 0.552 0.886 -0.181 RESID 65 (K): -2.432 -0.315 0.136 0.493 0.141 -0.596 RESID 66 (I): -0.512 -0.124 0.573 -0.085 0.684 -0.350 RESID 67 (I): 0.447 -0.125 -0.450 -1.401 -2.332 -0.049 RESID 68 (R): -0.026 -0.879 -0.184 0.707 0.518 0.248 RESID 69 (R): -3.413 0.116 1.171 -0.475 -0.098 -0.856 RESID 70 (R): 3.701 -0.108 0.449 0.706 0.613 0.147 RESID 71 (L): -1.293 -0.301 -1.048 0.308 1.140 -0.031 RESID 72 (Q): 0.596 -0.007 0.388 -0.018 0.107 0.202 RESID 73 (L): -4.332 0.199 1.479 -0.844 0.805 -0.177 RESID 74 (N): -2.023 0.201 0.620 -1.285 -0.216 0.463 RESID 75 (A): 1.181 -0.313 0.479 1.494 -0.682 0.096 RESID 76 (N): -3.635 -0.038 0.102 -0.565 -0.629 0.283 RESID 77 (Q): 1.685 -0.252 0.894 0.965 -0.101 -0.140 RESID 78 (A): 4.470 -0.356 0.387 1.560 -0.675 0.437 RESID 79 (F): 2.522 -0.324 -0.951 2.006 0.934 -0.311 RESID 80 (F): 8.587 -0.215 3.372 0.494 -1.619 -0.553 RESID 81 (L): -1.462 -0.436 -0.399 -0.564 0.649 -0.119 RESID 82 (L): -1.748 0.225 1.993 0.534 -1.384 0.329 RESID 83 (V): 0.508 0.060 -1.079 -0.771 2.069 0.410 RESID 84 (N): 0.867 -0.064 -0.100 -0.585 -0.337 0.238 RESID 85 (G): -3.658 ----- 0.547 0.809 ----- 0.364 RESID 86 (H): -2.724 0.240 -0.451 -0.692 -0.684 -0.436 RESID 87 (S): -3.216 0.097 1.548 -0.003 1.211 0.197 RESID 88 (M): 2.667 0.325 -0.334 -0.856 0.820 0.640 RESID 89 (V): 1.156 0.071 0.727 1.771 -1.457 0.272 RESID 90 (S): 0.332 -0.217 -0.023 0.719 -1.822 0.211 RESID 91 (V): 0.992 0.140 -0.038 -0.947 0.898 -0.424 RESID 92 (S): 0.667 0.230 -0.654 -1.351 -0.014 -0.047 RESID 93 (T): -0.434 -0.170 ----- 0.263 1.591 -0.044 RESID 94 (P): ----- -0.118 1.684 0.589 -0.122 ----- RESID 95 (I): 1.176 0.098 -0.498 0.625 -0.038 1.512 RESID 96 (S): 0.171 -0.046 0.316 -0.622 -0.644 -0.288 RESID 97 (E): 0.277 -0.070 0.829 0.207 0.366 -0.621 RESID 98 (V): 0.486 0.117 -0.344 -0.728 0.898 -0.426 RESID 99 (Y): -2.726 -0.030 -0.882 0.672 0.540 0.672 RESID 100 (E): -2.218 0.058 -0.100 0.701 0.426 -0.625 RESID 101 (S): -4.489 0.096 1.286 0.668 0.638 -0.376 RESID 102 (E): -2.761 0.147 1.325 -0.138 -0.770 0.688 RESID 103 (K): -2.017 0.240 -1.669 0.601 0.856 0.260 RESID 104 (D): -2.027 0.063 -0.286 -0.781 1.209 0.825 RESID 105 (E): 3.857 0.072 0.911 0.610 0.382 -0.017 RESID 106 (D): 3.695 -0.441 -1.007 0.798 -0.529 1.871 RESID 107 (G): -1.579 ----- 1.386 0.188 ----- 0.182 RESID 108 (F): 2.988 -0.526 0.515 1.726 -0.580 1.711 RESID 109 (L): -1.162 0.294 -0.707 -0.200 0.281 -0.459 RESID 110 (Y): 1.716 0.253 1.798 1.568 -0.221 0.422 RESID 111 (M): -2.602 0.293 0.881 -0.481 0.252 0.546 RESID 112 (V): 3.835 0.411 0.485 -0.199 0.837 -0.354 RESID 113 (Y): 0.353 0.323 -0.174 -1.226 1.620 -0.100 RESID 114 (A): -3.876 -0.392 0.816 -0.315 1.896 -0.712 RESID 115 (S): -1.241 -0.421 -1.090 1.120 1.875 0.950 RESID 116 (Q): -7.750 -0.064 -1.097 -2.163 0.867 -0.916 RESID 117 (E): -2.558 0.468 0.106 -0.047 0.893 -0.616 RESID 118 (T): 1.350 -0.133 -1.327 -0.609 0.338 -0.246 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 110 Average Difference: 0.300 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 121 Average Difference: 0.024 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 109 Average Difference: -0.102 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 117 Average Difference: -0.062 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 113 Average Difference: -0.271 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 111 Average Difference: -0.081 +/- 0.548 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.227 -0.891 RESID 2 (A): C 177.974 177.974 176.254 1.720 RESID 2 (A): CA 52.785 52.785 51.557 1.228 RESID 2 (A): CB 19.444 19.444 20.759 -1.315 RESID 3 (M): N 119.311 119.311 119.961 -0.650 RESID 3 (M): HA 4.451 4.451 4.720 -0.269 RESID 3 (M): C 176.913 176.913 175.875 1.038 RESID 3 (M): CA 55.679 55.679 54.949 0.730 RESID 3 (M): CB 32.590 32.590 35.856 -3.266 RESID 3 (M): H 8.638 8.638 8.629 0.009 RESID 4 (G): N 110.281 110.281 110.131 0.150 RESID 4 (G): C 174.180 174.180 174.200 -0.020 RESID 4 (G): CA 45.495 45.495 44.918 0.577 RESID 4 (G): H 8.552 8.552 8.597 -0.045 RESID 5 (K): N 120.818 120.818 125.311 -4.493 RESID 5 (K): HA 4.509 4.509 4.445 0.064 RESID 5 (K): C 177.605 177.605 176.704 0.901 RESID 5 (K): CA 56.134 56.134 55.094 1.040 RESID 5 (K): CB 34.813 34.813 33.482 1.331 RESID 5 (K): H 8.133 8.133 7.985 0.148 RESID 6 (T): N 114.781 114.781 116.585 -1.804 RESID 6 (T): HA 4.421 4.421 4.414 0.007 RESID 6 (T): C 175.524 175.524 176.174 -0.650 RESID 6 (T): CA 61.127 61.127 60.915 0.212 RESID 6 (T): CB 69.926 69.926 70.041 -0.115 RESID 6 (T): H 8.483 8.483 8.398 0.085 RESID 7 (F): N 125.552 125.552 121.386 4.166 RESID 7 (F): HA 4.005 4.005 4.223 -0.218 RESID 7 (F): C 177.397 177.397 176.976 0.421 RESID 7 (F): CA 63.393 63.393 60.278 3.115 RESID 7 (F): CB 39.567 39.567 38.304 1.263 RESID 7 (F): H 10.245 10.245 9.341 0.904 RESID 8 (K): N 114.053 114.053 118.298 -4.245 RESID 8 (K): HA 3.835 3.835 3.462 0.373 RESID 8 (K): C 175.520 175.520 178.681 -3.161 RESID 8 (K): CA 59.993 59.993 58.238 1.755 RESID 8 (K): CB 33.689 33.689 31.662 2.027 RESID 8 (K): H 8.775 8.775 6.212 2.563 RESID 9 (Q): N 113.516 113.516 117.414 -3.898 RESID 9 (Q): HA 4.149 4.149 4.170 -0.021 RESID 9 (Q): C 177.615 177.615 178.002 -0.387 RESID 9 (Q): CA 56.819 56.819 57.663 -0.844 RESID 9 (Q): CB 30.019 30.019 28.860 1.159 RESID 9 (Q): H 7.355 7.355 7.573 -0.218 RESID 10 (R): N 118.294 118.294 118.717 -0.423 RESID 10 (R): HA 4.302 4.302 4.202 0.100 RESID 10 (R): C 179.380 179.380 176.846 2.534 RESID 10 (R): CA 57.268 57.268 57.339 -0.071 RESID 10 (R): CB 31.642 31.642 30.897 0.745 RESID 10 (R): H 7.936 7.936 7.810 0.126 RESID 11 (R): N 121.137 121.137 119.351 1.786 RESID 11 (R): HA 4.680 4.680 4.743 -0.063 RESID 11 (R): CA 53.453 53.453 53.643 -0.190 RESID 11 (R): CB 32.938 32.938 32.068 0.870 RESID 11 (R): H 7.390 7.390 7.632 -0.242 RESID 12 (T): N 116.819 116.819 118.984 -2.165 RESID 12 (T): HA 4.359 4.359 4.278 0.081 RESID 12 (T): C 174.989 174.989 176.160 -1.171 RESID 12 (T): CA 61.748 61.748 62.513 -0.765 RESID 12 (T): CB 71.068 71.068 70.052 1.016 RESID 12 (T): H 8.953 8.953 8.660 0.293 RESID 13 (F): N 123.200 123.200 122.859 0.341 RESID 13 (F): HA 4.028 4.028 4.217 -0.189 RESID 13 (F): C 176.029 176.029 176.981 -0.952 RESID 13 (F): CA 62.864 62.864 62.292 0.572 RESID 13 (F): CB 39.560 39.560 39.296 0.264 RESID 13 (F): H 9.284 9.284 8.919 0.365 RESID 14 (E): N 115.414 115.414 117.950 -2.536 RESID 14 (E): HA 3.794 3.794 3.765 0.029 RESID 14 (E): C 180.081 180.081 178.726 1.355 RESID 14 (E): CA 60.619 60.619 59.995 0.624 RESID 14 (E): CB 28.852 28.852 28.815 0.037 RESID 14 (E): H 8.973 8.973 8.799 0.174 RESID 15 (Q): N 119.276 119.276 117.902 1.374 RESID 15 (Q): HA 4.000 4.000 4.075 -0.075 RESID 15 (Q): C 177.978 177.978 178.821 -0.843 RESID 15 (Q): CA 58.835 58.835 59.368 -0.533 RESID 15 (Q): CB 29.370 29.370 28.232 1.138 RESID 15 (Q): H 7.756 7.756 8.544 -0.788 RESID 16 (R): N 121.336 121.336 121.077 0.259 RESID 16 (R): HA 4.270 4.270 4.144 0.126 RESID 16 (R): C 177.416 177.416 178.417 -1.001 RESID 16 (R): CA 61.375 61.375 59.939 1.436 RESID 16 (R): CB 30.605 30.605 30.344 0.261 RESID 16 (R): H 8.645 8.645 7.997 0.648 RESID 17 (V): N 117.630 117.630 120.205 -2.575 RESID 17 (V): HA 3.857 3.857 3.644 0.213 RESID 17 (V): C 179.748 179.748 177.088 2.660 RESID 17 (V): CA 65.726 65.726 65.659 0.067 RESID 17 (V): CB 32.194 32.194 31.445 0.749 RESID 17 (V): H 8.373 8.373 8.189 0.184 RESID 18 (E): N 120.864 120.864 119.630 1.234 RESID 18 (E): HA 4.302 4.302 3.894 0.408 RESID 18 (E): C 177.728 177.728 178.032 -0.304 RESID 18 (E): CA 58.486 58.486 59.910 -1.424 RESID 18 (E): CB 29.382 29.382 29.295 0.087 RESID 18 (E): H 7.368 7.368 8.298 -0.930 RESID 19 (D): N 121.425 121.425 120.280 1.145 RESID 19 (D): HA 4.434 4.434 4.355 0.079 RESID 19 (D): C 179.978 179.978 178.394 1.584 RESID 19 (D): CA 57.422 57.422 57.406 0.016 RESID 19 (D): CB 41.287 41.287 41.074 0.213 RESID 19 (D): H 8.671 8.671 7.891 0.780 RESID 20 (V): N 119.730 119.730 120.240 -0.510 RESID 20 (V): HA 3.205 3.205 3.305 -0.100 RESID 20 (V): C 176.284 176.284 177.930 -1.646 RESID 20 (V): CA 66.315 66.315 66.332 -0.017 RESID 20 (V): CB 31.107 31.107 31.038 0.069 RESID 20 (V): H 7.999 7.999 8.171 -0.172 RESID 21 (R): N 121.455 121.455 119.483 1.972 RESID 21 (R): HA 3.814 3.814 4.018 -0.204 RESID 21 (R): C 180.120 180.120 178.917 1.203 RESID 21 (R): CA 59.830 59.830 58.887 0.943 RESID 21 (R): CB 29.946 29.946 29.013 0.933 RESID 21 (R): H 8.098 8.098 7.773 0.325 RESID 22 (L): N 117.826 117.826 120.903 -3.077 RESID 22 (L): HA 4.049 4.049 3.925 0.124 RESID 22 (L): C 180.115 180.115 179.246 0.869 RESID 22 (L): CA 57.790 57.790 58.032 -0.242 RESID 22 (L): CB 42.142 42.142 41.750 0.392 RESID 22 (L): H 8.207 8.207 8.237 -0.030 RESID 23 (I): N 121.450 121.450 119.187 2.263 RESID 23 (I): HA 4.013 4.013 3.672 0.341 RESID 23 (I): C 178.149 178.149 178.401 -0.252 RESID 23 (I): CA 62.171 62.171 64.222 -2.051 RESID 23 (I): CB 38.106 38.106 36.769 1.337 RESID 23 (I): H 8.105 8.105 8.342 -0.237 RESID 24 (R): N 121.139 121.139 119.546 1.593 RESID 24 (R): HA 3.987 3.987 4.021 -0.034 RESID 24 (R): C 178.702 178.702 178.928 -0.226 RESID 24 (R): CA 57.718 57.718 59.647 -1.929 RESID 24 (R): CB 28.769 28.769 30.002 -1.233 RESID 24 (R): H 8.601 8.601 8.422 0.179 RESID 25 (E): N 118.054 118.054 117.332 0.722 RESID 25 (E): HA 4.026 4.026 4.170 -0.144 RESID 25 (E): C 178.492 178.492 178.350 0.142 RESID 25 (E): CA 58.780 58.780 57.978 0.802 RESID 25 (E): CB 30.001 30.001 29.399 0.602 RESID 25 (E): H 7.423 7.423 7.780 -0.357 RESID 26 (Q): N 116.350 116.350 116.647 -0.297 RESID 26 (Q): HA 3.936 3.936 4.036 -0.100 RESID 26 (Q): C 176.305 176.305 176.790 -0.485 RESID 26 (Q): CA 57.503 57.503 57.273 0.230 RESID 26 (Q): CB 30.207 30.207 29.442 0.765 RESID 26 (Q): H 7.524 7.524 7.948 -0.424 RESID 27 (H): N 116.017 116.017 118.243 -2.226 RESID 27 (H): HA 4.930 4.930 5.117 -0.187 RESID 27 (H): CA 53.054 53.054 52.852 0.202 RESID 27 (H): CB 30.747 30.747 30.875 -0.128 RESID 27 (H): H 8.284 8.284 8.181 0.103 RESID 28 (P): HA 4.581 4.581 4.629 -0.048 RESID 28 (P): CA 64.919 64.919 64.510 0.409 RESID 28 (P): CB 32.455 32.455 32.281 0.175 RESID 29 (T): N 107.011 107.011 106.387 0.624 RESID 29 (T): HA 4.599 4.599 4.385 0.214 RESID 29 (T): C 172.884 172.884 173.760 -0.876 RESID 29 (T): CA 60.810 60.810 61.670 -0.860 RESID 29 (T): CB 68.531 68.531 68.538 -0.007 RESID 29 (T): H 7.890 7.890 8.375 -0.485 RESID 30 (K): N 117.679 117.679 121.450 -3.771 RESID 30 (K): HA 4.858 4.858 5.030 -0.172 RESID 30 (K): C 174.310 174.310 174.832 -0.522 RESID 30 (K): CA 53.751 53.751 53.911 -0.161 RESID 30 (K): CB 35.804 35.804 35.834 -0.030 RESID 30 (K): H 7.441 7.441 7.669 -0.228 RESID 31 (I): N 122.849 122.849 123.319 -0.470 RESID 31 (I): HA 4.105 4.105 4.313 -0.208 RESID 31 (I): CA 54.801 54.801 55.956 -1.155 RESID 31 (I): CB 38.265 38.265 37.199 1.066 RESID 31 (I): H 9.304 9.304 8.797 0.507 RESID 32 (P): HA 5.159 5.159 4.632 0.527 RESID 32 (P): C 174.164 174.164 175.684 -1.520 RESID 32 (P): CA 61.503 61.503 62.192 -0.689 RESID 32 (P): CB 31.145 31.145 31.008 0.137 RESID 33 (V): N 125.606 125.606 125.358 0.248 RESID 33 (V): HA 5.213 5.213 5.022 0.191 RESID 33 (V): C 173.654 173.654 173.795 -0.141 RESID 33 (V): CA 60.044 60.044 59.462 0.582 RESID 33 (V): CB 35.604 35.604 36.428 -0.824 RESID 33 (V): H 9.424 9.424 9.036 0.388 RESID 34 (I): N 128.241 128.241 126.950 1.291 RESID 34 (I): HA 4.833 4.833 4.809 0.024 RESID 34 (I): C 175.605 175.605 174.785 0.820 RESID 34 (I): CA 56.765 56.765 58.417 -1.652 RESID 34 (I): CB 36.799 36.799 38.615 -1.816 RESID 34 (I): H 8.721 8.721 8.653 0.068 RESID 35 (I): N 125.650 125.650 127.798 -2.148 RESID 35 (I): HA 4.836 4.836 4.566 0.270 RESID 35 (I): C 174.887 174.887 174.387 0.500 RESID 35 (I): CA 60.945 60.945 60.200 0.745 RESID 35 (I): CB 39.210 39.210 39.116 0.094 RESID 35 (I): H 9.034 9.034 8.977 0.057 RESID 36 (E): N 122.657 122.657 127.630 -4.973 RESID 36 (E): HA 4.861 4.861 4.844 0.017 RESID 36 (E): C 173.848 173.848 174.612 -0.764 RESID 36 (E): CA 53.932 53.932 53.982 -0.050 RESID 36 (E): CB 35.282 35.282 34.036 1.246 RESID 36 (E): H 8.303 8.303 8.652 -0.349 RESID 37 (R): N 123.228 123.228 124.924 -1.696 RESID 37 (R): HA 2.726 2.726 3.334 -0.608 RESID 37 (R): C 176.359 176.359 175.628 0.731 RESID 37 (R): CA 56.359 56.359 55.846 0.513 RESID 37 (R): CB 31.341 31.341 30.993 0.348 RESID 37 (R): H 8.856 8.856 8.450 0.406 RESID 38 (Y): N 128.981 128.981 127.762 1.219 RESID 38 (Y): HA 4.352 4.352 4.123 0.229 RESID 38 (Y): C 177.316 177.316 176.400 0.916 RESID 38 (Y): CA 57.712 57.712 58.550 -0.838 RESID 38 (Y): CB 39.472 39.472 39.965 -0.493 RESID 38 (Y): H 8.628 8.628 8.434 0.194 RESID 39 (K): N 130.635 130.635 126.507 4.128 RESID 39 (K): HA 3.822 3.822 3.795 0.027 RESID 39 (K): CA 58.887 58.887 57.992 0.895 RESID 39 (K): CB 31.771 31.771 31.924 -0.153 RESID 39 (K): H 8.594 8.594 8.056 0.538 RESID 40 (G): C 173.447 173.447 174.590 -1.143 RESID 40 (G): CA 44.663 44.663 44.238 0.425 RESID 40 (G): H 5.188 5.188 6.441 -1.253 RESID 41 (E): N 122.836 122.836 121.237 1.599 RESID 41 (E): HA 4.257 4.257 4.361 -0.104 RESID 41 (E): C 176.524 176.524 175.925 0.599 RESID 41 (E): CA 56.525 56.525 56.409 0.116 RESID 41 (E): CB 30.985 30.985 30.402 0.583 RESID 41 (E): H 7.380 7.380 7.651 -0.271 RESID 42 (K): N 124.040 124.040 122.562 1.478 RESID 42 (K): HA 4.675 4.675 4.490 0.185 RESID 42 (K): C 177.538 177.538 177.432 0.106 RESID 42 (K): CA 55.840 55.840 56.892 -1.052 RESID 42 (K): CB 34.979 34.979 33.869 1.110 RESID 42 (K): H 9.034 9.034 8.428 0.606 RESID 43 (Q): N 119.259 119.259 117.668 1.591 RESID 43 (Q): HA 4.542 4.542 4.304 0.238 RESID 43 (Q): C 177.336 177.336 176.252 1.084 RESID 43 (Q): CA 57.673 57.673 57.018 0.655 RESID 43 (Q): CB 30.782 30.782 30.012 0.770 RESID 43 (Q): H 8.435 8.435 8.455 -0.020 RESID 44 (L): N 120.760 120.760 123.761 -3.001 RESID 44 (L): HA 4.695 4.695 4.755 -0.060 RESID 44 (L): CA 53.245 53.245 52.620 0.625 RESID 44 (L): CB 43.596 43.596 41.606 1.990 RESID 44 (L): H 9.126 9.126 8.392 0.734 RESID 45 (P): HA 4.717 4.717 4.591 0.126 RESID 45 (P): C 175.797 175.797 176.679 -0.882 RESID 45 (P): CA 62.111 62.111 62.364 -0.253 RESID 45 (P): CB 32.592 32.592 32.500 0.092 RESID 46 (V): N 119.052 119.052 122.730 -3.678 RESID 46 (V): HA 3.867 3.867 4.138 -0.271 RESID 46 (V): C 175.640 175.640 175.711 -0.071 RESID 46 (V): CA 62.944 62.944 61.841 1.103 RESID 46 (V): CB 32.799 32.799 32.947 -0.148 RESID 46 (V): H 8.543 8.543 8.100 0.443 RESID 47 (L): N 130.203 130.203 124.624 5.579 RESID 47 (L): HA 4.309 4.309 4.536 -0.227 RESID 47 (L): C 176.198 176.198 177.545 -1.347 RESID 47 (L): CA 55.006 55.006 55.476 -0.470 RESID 47 (L): CB 43.832 43.832 42.597 1.235 RESID 47 (L): H 7.799 7.799 8.653 -0.854 RESID 48 (D): N 122.403 122.403 121.294 1.109 RESID 48 (D): HA 4.263 4.263 4.485 -0.222 RESID 48 (D): C 175.294 175.294 175.111 0.183 RESID 48 (D): CA 55.832 55.832 55.693 0.139 RESID 48 (D): CB 40.184 40.184 41.328 -1.144 RESID 48 (D): H 8.780 8.780 8.835 -0.055 RESID 49 (K): N 119.569 119.569 115.278 4.291 RESID 49 (K): HA 4.585 4.585 4.568 0.017 RESID 49 (K): C 174.678 174.678 175.061 -0.383 RESID 49 (K): CA 53.652 53.652 55.608 -1.956 RESID 49 (K): CB 35.945 35.945 33.788 2.157 RESID 49 (K): H 7.280 7.280 7.740 -0.460 RESID 50 (T): N 110.862 110.862 109.502 1.360 RESID 50 (T): HA 4.811 4.811 4.829 -0.018 RESID 50 (T): C 172.425 172.425 174.572 -2.147 RESID 50 (T): CA 62.645 62.645 61.938 0.707 RESID 50 (T): CB 71.648 71.648 70.008 1.640 RESID 50 (T): H 8.042 8.042 8.330 -0.288 RESID 51 (K): N 120.008 120.008 122.777 -2.769 RESID 51 (K): HA 4.625 4.625 4.679 -0.054 RESID 51 (K): C 175.082 175.082 175.799 -0.717 RESID 51 (K): CA 54.704 54.704 56.714 -2.010 RESID 51 (K): CB 32.376 32.376 33.164 -0.788 RESID 51 (K): H 7.119 7.119 7.780 -0.661 RESID 52 (F): N 122.640 122.640 124.640 -2.000 RESID 52 (F): HA 5.337 5.337 4.784 0.553 RESID 52 (F): C 174.213 174.213 173.807 0.406 RESID 52 (F): CA 56.611 56.611 57.029 -0.418 RESID 52 (F): CB 43.140 43.140 43.598 -0.458 RESID 52 (F): H 9.709 9.709 9.282 0.427 RESID 53 (L): N 122.157 122.157 122.547 -0.390 RESID 53 (L): HA 4.947 4.947 5.302 -0.355 RESID 53 (L): C 175.769 175.769 175.202 0.567 RESID 53 (L): CA 52.957 52.957 53.508 -0.551 RESID 53 (L): CB 44.415 44.415 45.744 -1.329 RESID 53 (L): H 8.959 8.959 8.442 0.517 RESID 54 (V): N 124.919 124.919 123.990 0.929 RESID 54 (V): HA 4.559 4.559 4.675 -0.116 RESID 54 (V): CA 59.130 59.130 58.131 0.999 RESID 54 (V): CB 34.968 34.968 36.547 -1.579 RESID 54 (V): H 8.922 8.922 8.490 0.432 RESID 55 (P): HA 4.441 4.441 4.911 -0.470 RESID 55 (P): C 176.594 176.594 177.946 -1.352 RESID 55 (P): CA 64.315 64.315 62.358 1.957 RESID 55 (P): CB 32.665 32.665 31.687 0.978 RESID 56 (D): N 120.522 120.522 123.707 -3.185 RESID 56 (D): HA 3.862 3.862 4.231 -0.369 RESID 56 (D): C 175.809 175.809 176.611 -0.802 RESID 56 (D): CA 56.749 56.749 57.698 -0.949 RESID 56 (D): CB 40.510 40.510 40.601 -0.091 RESID 56 (D): H 8.347 8.347 8.365 -0.018 RESID 57 (H): N 113.482 113.482 113.855 -0.373 RESID 57 (H): HA 4.720 4.720 4.756 -0.036 RESID 57 (H): C 176.507 176.507 175.618 0.889 RESID 57 (H): CA 55.589 55.589 55.472 0.117 RESID 57 (H): CB 30.643 30.643 29.523 1.120 RESID 57 (H): H 7.557 7.557 7.921 -0.364 RESID 58 (V): N 123.279 123.279 121.920 1.359 RESID 58 (V): HA 3.836 3.836 3.917 -0.081 RESID 58 (V): C 175.019 175.019 175.115 -0.096 RESID 58 (V): CA 62.823 62.823 62.163 0.660 RESID 58 (V): CB 32.310 32.310 32.971 -0.661 RESID 58 (V): H 7.345 7.345 7.405 -0.060 RESID 59 (N): N 123.781 123.781 122.810 0.971 RESID 59 (N): HA 5.126 5.126 5.022 0.104 RESID 59 (N): C 176.558 176.558 176.433 0.125 RESID 59 (N): CA 51.485 51.485 51.886 -0.401 RESID 59 (N): CB 40.107 40.107 40.587 -0.480 RESID 59 (N): H 8.735 8.735 8.276 0.459 RESID 60 (M): N 117.453 117.453 118.127 -0.674 RESID 60 (M): HA 4.395 4.395 4.194 0.201 RESID 60 (M): C 178.144 178.144 178.392 -0.248 RESID 60 (M): CA 57.097 57.097 56.753 0.344 RESID 60 (M): CB 30.140 30.140 31.005 -0.865 RESID 60 (M): H 8.227 8.227 8.255 -0.028 RESID 61 (S): N 114.216 114.216 115.595 -1.379 RESID 61 (S): HA 4.111 4.111 4.095 0.016 RESID 61 (S): C 177.335 177.335 176.758 0.577 RESID 61 (S): CA 61.590 61.590 62.550 -0.960 RESID 61 (S): CB 62.402 62.402 62.909 -0.507 RESID 61 (S): H 8.464 8.464 8.071 0.393 RESID 62 (E): N 123.004 123.004 121.360 1.644 RESID 62 (E): HA 4.047 4.047 4.067 -0.020 RESID 62 (E): C 178.686 178.686 178.699 -0.013 RESID 62 (E): CA 58.625 58.625 58.993 -0.368 RESID 62 (E): CB 29.654 29.654 29.412 0.242 RESID 62 (E): H 7.994 7.994 7.685 0.309 RESID 63 (L): N 120.818 120.818 121.807 -0.989 RESID 63 (L): HA 3.965 3.965 3.927 0.038 RESID 63 (L): C 178.046 178.046 178.814 -0.768 RESID 63 (L): CA 57.920 57.920 58.316 -0.397 RESID 63 (L): CB 41.624 41.624 42.032 -0.408 RESID 63 (L): H 8.130 8.130 7.803 0.327 RESID 64 (I): N 118.528 118.528 118.730 -0.202 RESID 64 (I): HA 3.369 3.369 3.586 -0.217 RESID 64 (I): C 177.127 177.127 177.589 -0.462 RESID 64 (I): CA 66.678 66.678 65.754 0.924 RESID 64 (I): CB 38.444 38.444 37.780 0.664 RESID 64 (I): H 8.488 8.488 8.444 0.044 RESID 65 (K): N 118.336 118.336 120.845 -2.509 RESID 65 (K): HA 3.701 3.701 3.964 -0.263 RESID 65 (K): C 179.291 179.291 179.211 0.080 RESID 65 (K): CA 60.440 60.440 59.979 0.461 RESID 65 (K): CB 32.371 32.371 32.377 -0.006 RESID 65 (K): H 7.347 7.347 7.745 -0.398 RESID 66 (I): N 120.171 120.171 119.901 0.270 RESID 66 (I): HA 3.578 3.578 3.718 -0.140 RESID 66 (I): C 178.873 178.873 178.243 0.630 RESID 66 (I): CA 65.160 65.160 65.224 -0.064 RESID 66 (I): CB 38.633 38.633 37.788 0.845 RESID 66 (I): H 7.901 7.901 8.412 -0.511 RESID 67 (I): N 121.185 121.185 120.527 0.658 RESID 67 (I): HA 3.446 3.446 3.591 -0.145 RESID 67 (I): C 177.150 177.150 177.857 -0.707 RESID 67 (I): CA 62.806 62.806 64.741 -1.935 RESID 67 (I): CB 34.995 34.995 37.265 -2.270 RESID 67 (I): H 8.290 8.290 7.833 0.457 RESID 68 (R): N 119.173 119.173 118.775 0.398 RESID 68 (R): HA 2.931 2.931 3.757 -0.826 RESID 68 (R): C 178.496 178.496 178.622 -0.126 RESID 68 (R): CA 60.636 60.636 59.580 1.056 RESID 68 (R): CB 30.440 30.440 29.768 0.672 RESID 68 (R): H 8.438 8.438 8.331 0.107 RESID 69 (R): N 116.511 116.511 120.172 -3.661 RESID 69 (R): HA 4.134 4.134 3.975 0.159 RESID 69 (R): C 180.262 180.262 179.046 1.216 RESID 69 (R): CA 58.707 58.707 59.627 -0.920 RESID 69 (R): CB 29.953 29.953 30.221 -0.269 RESID 69 (R): H 7.497 7.497 8.388 -0.891 RESID 70 (R): N 123.297 123.297 119.462 3.835 RESID 70 (R): HA 4.016 4.016 4.142 -0.126 RESID 70 (R): C 178.700 178.700 178.233 0.467 RESID 70 (R): CA 59.460 59.460 58.651 0.808 RESID 70 (R): CB 30.312 30.312 29.620 0.692 RESID 70 (R): H 8.075 8.075 7.953 0.122 RESID 71 (L): N 116.829 116.829 118.494 -1.665 RESID 71 (L): HA 4.065 4.065 4.192 -0.127 RESID 71 (L): C 174.956 174.956 176.364 -1.408 RESID 71 (L): CA 55.126 55.126 55.372 -0.246 RESID 71 (L): CB 43.246 43.246 42.093 1.153 RESID 71 (L): H 7.719 7.719 7.833 -0.114 RESID 72 (Q): N 114.991 114.991 113.867 1.124 RESID 72 (Q): HA 3.836 3.836 3.852 -0.016 RESID 72 (Q): C 175.683 175.683 175.320 0.363 RESID 72 (Q): CA 56.325 56.325 55.964 0.361 RESID 72 (Q): CB 26.004 26.004 25.921 0.083 RESID 72 (Q): H 7.744 7.744 7.595 0.149 RESID 73 (L): N 115.045 115.045 119.232 -4.187 RESID 73 (L): HA 4.236 4.236 4.062 0.174 RESID 73 (L): C 178.762 178.762 177.406 1.356 RESID 73 (L): CA 54.386 54.386 55.295 -0.909 RESID 73 (L): CB 42.091 42.091 41.879 0.212 RESID 73 (L): H 7.500 7.500 7.568 -0.068 RESID 74 (N): N 121.700 121.700 122.071 -0.371 RESID 74 (N): HA 4.690 4.690 4.613 0.077 RESID 74 (N): C 176.617 176.617 175.572 1.045 RESID 74 (N): CA 52.685 52.685 53.728 -1.043 RESID 74 (N): CB 39.598 39.598 39.272 0.326 RESID 74 (N): H 9.045 9.045 8.523 0.522 RESID 75 (A): N 123.952 123.952 122.124 1.828 RESID 75 (A): HA 3.964 3.964 4.332 -0.368 RESID 75 (A): C 178.131 178.131 177.648 0.483 RESID 75 (A): CA 54.868 54.868 53.568 1.300 RESID 75 (A): CB 18.718 18.718 19.547 -0.828 RESID 75 (A): H 8.784 8.784 8.475 0.309 RESID 76 (N): N 112.295 112.295 115.817 -3.522 RESID 76 (N): HA 4.580 4.580 4.671 -0.091 RESID 76 (N): C 175.448 175.448 175.041 0.407 RESID 76 (N): CA 53.214 53.214 53.632 -0.418 RESID 76 (N): CB 38.320 38.320 38.537 -0.217 RESID 76 (N): H 8.391 8.391 8.472 -0.081 RESID 77 (Q): N 120.577 120.577 118.692 1.885 RESID 77 (Q): HA 4.273 4.273 4.562 -0.289 RESID 77 (Q): C 175.045 175.045 173.656 1.389 RESID 77 (Q): CA 55.805 55.805 54.867 0.938 RESID 77 (Q): CB 30.157 30.157 31.208 -1.051 RESID 77 (Q): H 7.552 7.552 7.468 0.084 RESID 78 (A): N 130.670 130.670 123.610 7.060 RESID 78 (A): HA 4.171 4.171 4.541 -0.370 RESID 78 (A): C 176.512 176.512 175.825 0.687 RESID 78 (A): CA 52.842 52.842 51.597 1.245 RESID 78 (A): CB 20.060 20.060 20.816 -0.756 RESID 78 (A): H 8.799 8.799 8.435 0.364 RESID 79 (F): N 119.325 119.325 116.566 2.759 RESID 79 (F): HA 4.434 4.434 4.763 -0.329 RESID 79 (F): C 171.726 171.726 172.841 -1.115 RESID 79 (F): CA 59.145 59.145 56.639 2.506 RESID 79 (F): CB 42.171 42.171 41.086 1.085 RESID 79 (F): H 7.664 7.664 7.922 -0.258 RESID 80 (F): N 126.314 126.314 117.928 8.386 RESID 80 (F): HA 4.392 4.392 4.413 -0.021 RESID 80 (F): C 177.169 177.169 173.538 3.631 RESID 80 (F): CA 56.653 56.653 56.570 0.083 RESID 80 (F): CB 41.933 41.933 42.617 -0.685 RESID 80 (F): H 8.508 8.508 9.121 -0.613 RESID 81 (L): N 121.426 121.426 124.065 -2.639 RESID 81 (L): HA 4.851 4.851 5.159 -0.308 RESID 81 (L): C 174.488 174.488 175.023 -0.535 RESID 81 (L): CA 53.197 53.197 54.214 -1.017 RESID 81 (L): CB 45.100 45.100 43.617 1.483 RESID 81 (L): H 8.229 8.229 8.515 -0.286 RESID 82 (L): N 125.155 125.155 127.639 -2.484 RESID 82 (L): HA 4.833 4.833 4.687 0.146 RESID 82 (L): C 177.166 177.166 175.704 1.462 RESID 82 (L): CA 54.197 54.197 52.420 1.777 RESID 82 (L): CB 43.442 43.442 43.476 -0.034 RESID 82 (L): H 9.400 9.400 9.128 0.272 RESID 83 (V): N 123.886 123.886 122.603 1.283 RESID 83 (V): HA 4.379 4.379 4.494 -0.115 RESID 83 (V): C 175.810 175.810 176.933 -1.123 RESID 83 (V): CA 61.677 61.677 61.923 -0.246 RESID 83 (V): CB 33.758 33.758 32.334 1.424 RESID 83 (V): H 8.721 8.721 8.678 0.043 RESID 84 (N): N 126.474 126.474 128.533 -2.059 RESID 84 (N): HA 4.396 4.396 4.392 0.004 RESID 84 (N): C 175.164 175.164 175.030 0.134 RESID 84 (N): CA 54.738 54.738 54.882 -0.144 RESID 84 (N): CB 37.950 37.950 37.995 -0.045 RESID 84 (N): H 9.707 9.707 9.256 0.451 RESID 85 (G): N 101.296 101.296 104.800 -3.504 RESID 85 (G): C 173.680 173.680 173.351 0.329 RESID 85 (G): CA 45.603 45.603 44.790 0.813 RESID 85 (G): H 8.644 8.644 8.329 0.315 RESID 86 (H): N 117.238 117.238 119.282 -2.044 RESID 86 (H): HA 5.017 5.017 5.008 0.009 RESID 86 (H): C 173.841 173.841 174.289 -0.448 RESID 86 (H): CA 53.796 53.796 54.297 -0.500 RESID 86 (H): CB 31.280 31.280 32.846 -1.566 RESID 86 (H): H 7.918 7.918 8.426 -0.508 RESID 87 (S): N 118.179 118.179 119.814 -1.635 RESID 87 (S): HA 4.699 4.699 4.467 0.232 RESID 87 (S): C 175.904 175.904 174.666 1.238 RESID 87 (S): CA 58.271 58.271 59.533 -1.262 RESID 87 (S): CB 63.735 63.735 62.852 0.882 RESID 87 (S): H 8.977 8.977 8.899 0.078 RESID 88 (M): N 125.472 125.472 122.879 2.593 RESID 88 (M): HA 4.830 4.830 4.707 0.123 RESID 88 (M): C 176.419 176.419 174.736 1.683 RESID 88 (M): CA 54.899 54.899 55.294 -0.395 RESID 88 (M): CB 33.336 33.336 33.496 -0.160 RESID 88 (M): H 9.184 9.184 8.343 0.841 RESID 89 (V): N 120.747 120.747 118.761 1.986 RESID 89 (V): HA 4.232 4.232 4.363 -0.131 RESID 89 (V): C 175.958 175.958 174.329 1.629 RESID 89 (V): CA 63.154 63.154 60.792 2.362 RESID 89 (V): CB 31.878 31.878 34.441 -2.563 RESID 89 (V): H 8.233 8.233 7.599 0.634 RESID 90 (S): N 117.362 117.362 118.584 -1.222 RESID 90 (S): HA 4.590 4.590 4.809 -0.219 RESID 90 (S): C 175.741 175.741 175.010 0.731 RESID 90 (S): CA 57.717 57.717 56.726 0.991 RESID 90 (S): CB 63.223 63.223 65.320 -2.097 RESID 90 (S): H 8.482 8.482 8.077 0.405 RESID 91 (V): N 120.466 120.466 124.204 -3.738 RESID 91 (V): HA 4.047 4.047 3.869 0.178 RESID 91 (V): C 176.329 176.329 176.171 0.158 RESID 91 (V): CA 63.492 63.492 64.469 -0.977 RESID 91 (V): CB 32.568 32.568 31.738 0.830 RESID 91 (V): H 8.188 8.188 8.781 -0.593 RESID 92 (S): N 116.398 116.398 112.295 4.103 RESID 92 (S): HA 4.636 4.636 4.627 0.009 RESID 92 (S): C 174.159 174.159 173.931 0.228 RESID 92 (S): CA 57.805 57.805 57.885 -0.080 RESID 92 (S): CB 63.046 63.046 63.679 -0.633 RESID 92 (S): H 8.370 8.370 8.133 0.237 RESID 93 (T): N 119.211 119.211 120.365 -1.154 RESID 93 (T): HA 4.484 4.484 4.635 -0.151 RESID 93 (T): CA 60.884 60.884 61.066 -0.182 RESID 93 (T): CB 70.609 70.609 68.830 1.779 RESID 93 (T): H 7.416 7.416 7.669 -0.253 RESID 94 (P): HA 4.440 4.440 4.576 -0.136 RESID 94 (P): C 178.775 178.775 177.358 1.417 RESID 94 (P): CA 62.943 62.943 62.374 0.569 RESID 94 (P): CB 32.649 32.649 32.462 0.187 RESID 95 (I): N 124.174 124.174 123.436 0.738 RESID 95 (I): HA 3.949 3.949 3.830 0.119 RESID 95 (I): C 176.498 176.498 177.464 -0.966 RESID 95 (I): CA 63.904 63.904 62.202 1.702 RESID 95 (I): CB 38.182 38.182 37.972 0.210 RESID 95 (I): H 9.305 9.305 8.537 0.768 RESID 96 (S): N 116.920 116.920 116.596 0.324 RESID 96 (S): HA 4.029 4.029 4.236 -0.207 RESID 96 (S): C 176.574 176.574 176.096 0.478 RESID 96 (S): CA 61.356 61.356 62.517 -1.161 RESID 96 (S): CB 61.723 61.723 62.929 -1.206 RESID 96 (S): H 8.335 8.335 7.919 0.416 RESID 97 (E): N 123.255 123.255 121.174 2.081 RESID 97 (E): HA 4.278 4.278 4.176 0.102 RESID 97 (E): C 179.716 179.716 179.009 0.707 RESID 97 (E): CA 58.792 58.792 58.941 -0.149 RESID 97 (E): CB 29.562 29.562 29.286 0.276 RESID 97 (E): H 7.376 7.376 7.803 -0.427 RESID 98 (V): N 121.137 121.137 120.779 0.358 RESID 98 (V): HA 3.802 3.802 3.704 0.098 RESID 98 (V): C 177.637 177.637 177.967 -0.330 RESID 98 (V): CA 65.824 65.824 66.662 -0.838 RESID 98 (V): CB 32.154 32.154 31.168 0.986 RESID 98 (V): H 7.387 7.387 7.889 -0.502 RESID 99 (Y): N 118.927 118.927 121.469 -2.542 RESID 99 (Y): HA 3.990 3.990 4.165 -0.175 RESID 99 (Y): C 176.081 176.081 177.372 -1.291 RESID 99 (Y): CA 62.223 62.223 60.109 2.114 RESID 99 (Y): CB 38.982 38.982 38.172 0.810 RESID 99 (Y): H 9.048 9.048 8.511 0.537 RESID 100 (E): N 113.894 113.894 116.265 -2.371 RESID 100 (E): HA 3.846 3.846 3.701 0.144 RESID 100 (E): C 177.989 177.989 178.871 -0.882 RESID 100 (E): CA 59.087 59.087 58.813 0.274 RESID 100 (E): CB 29.382 29.382 28.727 0.655 RESID 100 (E): H 7.422 7.422 8.284 -0.862 RESID 101 (S): N 108.991 108.991 116.008 -7.017 RESID 101 (S): HA 4.524 4.524 4.370 0.154 RESID 101 (S): C 176.628 176.628 175.907 0.721 RESID 101 (S): CA 60.349 60.349 60.915 -0.566 RESID 101 (S): CB 64.741 64.741 63.464 1.277 RESID 101 (S): H 7.424 7.424 7.899 -0.475 RESID 102 (E): N 116.533 116.533 118.975 -2.442 RESID 102 (E): HA 4.744 4.744 4.521 0.223 RESID 102 (E): C 176.774 176.774 176.468 0.306 RESID 102 (E): CA 55.581 55.581 55.517 0.064 RESID 102 (E): CB 30.697 30.697 30.509 0.188 RESID 102 (E): H 8.487 8.487 7.948 0.539 RESID 103 (K): N 118.370 118.370 121.167 -2.797 RESID 103 (K): HA 4.178 4.178 4.123 0.055 RESID 103 (K): C 175.018 175.018 176.823 -1.805 RESID 103 (K): CA 57.329 57.329 57.179 0.150 RESID 103 (K): CB 32.186 32.186 32.218 -0.032 RESID 103 (K): H 7.831 7.831 7.920 -0.089 RESID 104 (D): N 123.500 123.500 124.064 -0.564 RESID 104 (D): HA 4.755 4.755 4.726 0.029 RESID 104 (D): C 177.383 177.383 177.352 0.031 RESID 104 (D): CA 53.846 53.846 54.187 -0.341 RESID 104 (D): CB 43.411 43.411 43.299 0.112 RESID 104 (D): H 9.041 9.041 8.242 0.799 RESID 105 (E): N 125.448 125.448 121.324 4.124 RESID 105 (E): HA 4.180 4.180 4.134 0.046 RESID 105 (E): C 177.519 177.519 177.415 0.104 RESID 105 (E): CA 59.529 59.529 58.752 0.777 RESID 105 (E): CB 30.044 30.044 29.853 0.191 RESID 105 (E): H 8.906 8.906 8.701 0.205 RESID 106 (D): N 118.824 118.824 117.526 1.298 RESID 106 (D): HA 4.179 4.179 4.657 -0.478 RESID 106 (D): C 176.223 176.223 177.060 -0.837 RESID 106 (D): CA 54.756 54.756 55.120 -0.364 RESID 106 (D): CB 39.999 39.999 42.031 -2.031 RESID 106 (D): H 10.036 10.036 8.663 1.373 RESID 107 (G): N 105.866 105.866 106.939 -1.073 RESID 107 (G): C 175.136 175.136 173.799 1.337 RESID 107 (G): CA 45.222 45.222 45.613 -0.391 RESID 107 (G): H 8.001 8.001 7.775 0.226 RESID 108 (F): N 123.820 123.820 120.985 2.835 RESID 108 (F): HA 4.662 4.662 4.841 -0.179 RESID 108 (F): C 174.899 174.899 174.490 0.409 RESID 108 (F): CA 60.238 60.238 55.699 4.539 RESID 108 (F): CB 40.365 40.365 40.633 -0.268 RESID 108 (F): H 9.912 9.912 7.846 2.066 RESID 109 (L): N 120.130 120.130 127.312 -7.182 RESID 109 (L): HA 5.030 5.030 5.156 -0.126 RESID 109 (L): C 173.916 173.916 174.665 -0.749 RESID 109 (L): CA 53.424 53.424 53.223 0.201 RESID 109 (L): CB 45.203 45.203 43.578 1.625 RESID 109 (L): H 7.997 7.997 8.725 -0.728 RESID 110 (Y): N 126.579 126.579 127.145 -0.566 RESID 110 (Y): HA 5.003 5.003 4.795 0.208 RESID 110 (Y): C 176.671 176.671 175.626 1.045 RESID 110 (Y): CA 59.058 59.058 57.923 1.135 RESID 110 (Y): CB 39.556 39.556 40.636 -1.080 RESID 110 (Y): H 9.377 9.377 8.703 0.674 RESID 111 (M): N 119.240 119.240 121.749 -2.509 RESID 111 (M): HA 5.486 5.486 5.293 0.193 RESID 111 (M): C 175.695 175.695 174.561 1.134 RESID 111 (M): CA 54.124 54.124 54.699 -0.575 RESID 111 (M): CB 36.960 36.960 37.554 -0.595 RESID 111 (M): H 9.658 9.658 9.043 0.615 RESID 112 (V): N 119.865 119.865 118.415 1.450 RESID 112 (V): HA 5.963 5.963 5.460 0.503 RESID 112 (V): C 175.058 175.058 174.319 0.739 RESID 112 (V): CA 58.911 58.911 60.318 -1.407 RESID 112 (V): CB 36.051 36.051 35.009 1.042 RESID 112 (V): H 8.794 8.794 9.021 -0.227 RESID 113 (Y): N 119.664 119.664 120.492 -0.828 RESID 113 (Y): HA 6.118 6.118 5.871 0.247 RESID 113 (Y): C 173.375 173.375 173.630 -0.255 RESID 113 (Y): CA 54.153 54.153 55.241 -1.088 RESID 113 (Y): CB 43.312 43.312 42.081 1.231 RESID 113 (Y): H 8.315 8.315 8.594 -0.279 RESID 114 (A): N 119.763 119.763 123.065 -3.302 RESID 114 (A): HA 4.800 4.800 5.011 -0.211 RESID 114 (A): C 176.216 176.216 175.254 0.962 RESID 114 (A): CA 51.132 51.132 51.835 -0.703 RESID 114 (A): CB 24.596 24.596 22.265 2.331 RESID 114 (A): H 8.465 8.465 8.986 -0.521 RESID 115 (S): N 114.763 114.763 116.032 -1.269 RESID 115 (S): HA 4.496 4.496 4.968 -0.472 RESID 115 (S): C 172.671 172.671 173.619 -0.948 RESID 115 (S): CA 58.651 58.651 57.503 1.148 RESID 115 (S): CB 63.526 63.526 61.553 1.973 RESID 115 (S): H 9.915 9.915 8.954 0.961 RESID 116 (Q): N 116.611 116.611 123.510 -6.899 RESID 116 (Q): HA 4.484 4.484 4.266 0.218 RESID 116 (Q): C 172.733 172.733 173.228 -0.495 RESID 116 (Q): CA 53.926 53.926 55.482 -1.556 RESID 116 (Q): CB 32.358 32.358 31.133 1.225 RESID 116 (Q): H 7.219 7.219 7.927 -0.708 RESID 117 (E): N 117.623 117.623 120.587 -2.964 RESID 117 (E): HA 3.287 3.287 2.512 0.775 RESID 117 (E): C 175.168 175.168 175.441 -0.273 RESID 117 (E): CA 56.882 56.882 56.634 0.248 RESID 117 (E): CB 30.522 30.522 29.549 0.973 RESID 117 (E): H 7.882 7.882 8.198 -0.316 RESID 118 (T): N 109.820 109.820 111.439 -1.619 RESID 118 (T): HA 4.066 4.066 4.211 -0.145 RESID 118 (T): C 172.355 172.355 173.583 -1.228 RESID 118 (T): CA 60.029 60.029 60.460 -0.431 RESID 118 (T): CB 70.480 70.480 69.350 1.130 RESID 118 (T): H 6.992 6.992 7.229 -0.237 N HA C CA CB H RESID 3 (M): -0.650 -0.269 1.038 0.730 -3.266 0.009 RESID 4 (G): 0.150 ----- -0.020 0.577 ----- -0.045 RESID 5 (K): -4.493 0.064 0.901 1.040 1.331 0.148 RESID 6 (T): -1.804 0.007 -0.650 0.212 -0.115 0.085 RESID 7 (F): 4.166 -0.218 0.421 3.115 1.263 0.904 RESID 8 (K): -4.245 0.373 -3.161 1.755 2.027 2.563 RESID 9 (Q): -3.898 -0.021 -0.387 -0.844 1.159 -0.218 RESID 10 (R): -0.423 0.100 2.534 -0.071 0.745 0.126 RESID 11 (R): 1.786 -0.063 ----- -0.190 0.870 -0.242 RESID 12 (T): -2.165 0.081 -1.171 -0.765 1.016 0.293 RESID 13 (F): 0.341 -0.189 -0.952 0.572 0.264 0.365 RESID 14 (E): -2.536 0.029 1.355 0.624 0.037 0.174 RESID 15 (Q): 1.374 -0.075 -0.843 -0.533 1.138 -0.788 RESID 16 (R): 0.259 0.126 -1.001 1.436 0.261 0.648 RESID 17 (V): -2.575 0.213 2.660 0.067 0.749 0.184 RESID 18 (E): 1.234 0.408 -0.304 -1.424 0.087 -0.930 RESID 19 (D): 1.145 0.079 1.584 0.016 0.213 0.780 RESID 20 (V): -0.510 -0.100 -1.646 -0.017 0.069 -0.172 RESID 21 (R): 1.972 -0.204 1.203 0.943 0.933 0.325 RESID 22 (L): -3.077 0.124 0.869 -0.242 0.392 -0.030 RESID 23 (I): 2.263 0.341 -0.252 -2.051 1.337 -0.237 RESID 24 (R): 1.593 -0.034 -0.226 -1.929 -1.233 0.179 RESID 25 (E): 0.722 -0.144 0.142 0.802 0.602 -0.357 RESID 26 (Q): -0.297 -0.100 -0.485 0.230 0.765 -0.424 RESID 27 (H): -2.226 -0.187 ----- 0.202 -0.128 0.103 RESID 28 (P): ----- -0.048 ----- 0.409 0.175 ----- RESID 29 (T): 0.624 0.214 -0.876 -0.860 -0.007 -0.485 RESID 30 (K): -3.771 -0.172 -0.522 -0.161 -0.030 -0.228 RESID 31 (I): -0.470 -0.208 ----- -1.155 1.066 0.507 RESID 32 (P): ----- 0.527 -1.520 -0.689 0.137 ----- RESID 33 (V): 0.248 0.191 -0.141 0.582 -0.824 0.388 RESID 34 (I): 1.291 0.024 0.820 -1.652 -1.816 0.068 RESID 35 (I): -2.148 0.270 0.500 0.745 0.094 0.057 RESID 36 (E): -4.973 0.017 -0.764 -0.050 1.246 -0.349 RESID 37 (R): -1.696 -0.608 0.731 0.513 0.348 0.406 RESID 38 (Y): 1.219 0.229 0.916 -0.838 -0.493 0.194 RESID 39 (K): 4.128 0.027 ----- 0.895 -0.153 0.538 RESID 40 (G): ----- ----- -1.143 0.425 ----- -1.253 RESID 41 (E): 1.599 -0.104 0.599 0.116 0.583 -0.271 RESID 42 (K): 1.478 0.185 0.106 -1.052 1.110 0.606 RESID 43 (Q): 1.591 0.238 1.084 0.655 0.770 -0.020 RESID 44 (L): -3.001 -0.060 ----- 0.625 1.990 0.734 RESID 45 (P): ----- 0.126 -0.882 -0.253 0.092 ----- RESID 46 (V): -3.678 -0.271 -0.071 1.103 -0.148 0.443 RESID 47 (L): 5.579 -0.227 -1.347 -0.470 1.235 -0.854 RESID 48 (D): 1.109 -0.222 0.183 0.139 -1.144 -0.055 RESID 49 (K): 4.291 0.017 -0.383 -1.956 2.157 -0.460 RESID 50 (T): 1.360 -0.018 -2.147 0.707 1.640 -0.288 RESID 51 (K): -2.769 -0.054 -0.717 -2.010 -0.788 -0.661 RESID 52 (F): -2.000 0.553 0.406 -0.418 -0.458 0.427 RESID 53 (L): -0.390 -0.355 0.567 -0.551 -1.329 0.517 RESID 54 (V): 0.929 -0.116 ----- 0.999 -1.579 0.432 RESID 55 (P): ----- -0.470 -1.352 1.957 0.978 ----- RESID 56 (D): -3.185 -0.369 -0.802 -0.949 -0.091 -0.018 RESID 57 (H): -0.373 -0.036 0.889 0.117 1.120 -0.364 RESID 58 (V): 1.359 -0.081 -0.096 0.660 -0.661 -0.060 RESID 59 (N): 0.971 0.104 0.125 -0.401 -0.480 0.459 RESID 60 (M): -0.674 0.201 -0.248 0.344 -0.865 -0.028 RESID 61 (S): -1.379 0.016 0.577 -0.960 -0.507 0.393 RESID 62 (E): 1.644 -0.020 -0.013 -0.368 0.242 0.309 RESID 63 (L): -0.989 0.038 -0.768 -0.397 -0.408 0.327 RESID 64 (I): -0.202 -0.217 -0.462 0.924 0.664 0.044 RESID 65 (K): -2.509 -0.263 0.080 0.461 -0.006 -0.398 RESID 66 (I): 0.270 -0.140 0.630 -0.064 0.845 -0.511 RESID 67 (I): 0.658 -0.145 -0.707 -1.935 -2.270 0.457 RESID 68 (R): 0.398 -0.826 -0.126 1.056 0.672 0.107 RESID 69 (R): -3.661 0.159 1.216 -0.920 -0.269 -0.891 RESID 70 (R): 3.835 -0.126 0.467 0.808 0.692 0.122 RESID 71 (L): -1.665 -0.127 -1.408 -0.246 1.153 -0.114 RESID 72 (Q): 1.124 -0.016 0.363 0.361 0.083 0.149 RESID 73 (L): -4.187 0.174 1.356 -0.909 0.212 -0.068 RESID 74 (N): -0.371 0.077 1.045 -1.043 0.326 0.522 RESID 75 (A): 1.828 -0.368 0.483 1.300 -0.828 0.309 RESID 76 (N): -3.522 -0.091 0.407 -0.418 -0.217 -0.081 RESID 77 (Q): 1.885 -0.289 1.389 0.938 -1.051 0.084 RESID 78 (A): 7.060 -0.370 0.687 1.245 -0.756 0.364 RESID 79 (F): 2.759 -0.329 -1.115 2.506 1.085 -0.258 RESID 80 (F): 8.386 -0.021 3.631 0.083 -0.685 -0.613 RESID 81 (L): -2.639 -0.308 -0.535 -1.017 1.483 -0.286 RESID 82 (L): -2.484 0.146 1.462 1.777 -0.034 0.272 RESID 83 (V): 1.283 -0.115 -1.123 -0.246 1.424 0.043 RESID 84 (N): -2.059 0.004 0.134 -0.144 -0.045 0.451 RESID 85 (G): -3.504 ----- 0.329 0.813 ----- 0.315 RESID 86 (H): -2.044 0.009 -0.448 -0.500 -1.566 -0.508 RESID 87 (S): -1.635 0.232 1.238 -1.262 0.882 0.078 RESID 88 (M): 2.593 0.123 1.683 -0.395 -0.160 0.841 RESID 89 (V): 1.986 -0.131 1.629 2.362 -2.563 0.634 RESID 90 (S): -1.222 -0.219 0.731 0.991 -2.097 0.405 RESID 91 (V): -3.738 0.178 0.158 -0.977 0.830 -0.593 RESID 92 (S): 4.103 0.009 0.228 -0.080 -0.633 0.237 RESID 93 (T): -1.154 -0.151 ----- -0.182 1.779 -0.253 RESID 94 (P): ----- -0.136 1.417 0.569 0.187 ----- RESID 95 (I): 0.738 0.119 -0.966 1.702 0.210 0.768 RESID 96 (S): 0.324 -0.207 0.478 -1.161 -1.206 0.416 RESID 97 (E): 2.081 0.102 0.707 -0.149 0.276 -0.427 RESID 98 (V): 0.358 0.098 -0.330 -0.838 0.986 -0.502 RESID 99 (Y): -2.542 -0.175 -1.291 2.114 0.810 0.537 RESID 100 (E): -2.371 0.144 -0.882 0.274 0.655 -0.862 RESID 101 (S): -7.017 0.154 0.721 -0.566 1.277 -0.475 RESID 102 (E): -2.442 0.223 0.306 0.064 0.188 0.539 RESID 103 (K): -2.797 0.055 -1.805 0.150 -0.032 -0.089 RESID 104 (D): -0.564 0.029 0.031 -0.341 0.112 0.799 RESID 105 (E): 4.124 0.046 0.104 0.777 0.191 0.205 RESID 106 (D): 1.298 -0.478 -0.837 -0.364 -2.031 1.373 RESID 107 (G): -1.073 ----- 1.337 -0.391 ----- 0.226 RESID 108 (F): 2.835 -0.179 0.409 4.539 -0.268 2.066 RESID 109 (L): -7.182 -0.126 -0.749 0.201 1.625 -0.728 RESID 110 (Y): -0.566 0.208 1.045 1.135 -1.080 0.674 RESID 111 (M): -2.509 0.193 1.134 -0.575 -0.595 0.615 RESID 112 (V): 1.450 0.503 0.739 -1.407 1.042 -0.227 RESID 113 (Y): -0.828 0.247 -0.255 -1.088 1.231 -0.279 RESID 114 (A): -3.302 -0.211 0.962 -0.703 2.331 -0.521 RESID 115 (S): -1.269 -0.472 -0.948 1.148 1.973 0.961 RESID 116 (Q): -6.899 0.218 -0.495 -1.556 1.225 -0.708 RESID 117 (E): -2.964 0.775 -0.273 0.248 0.973 -0.316 RESID 118 (T): -1.619 -0.145 -1.228 -0.431 1.130 -0.237 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 110 Average Difference: 0.410 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 121 Average Difference: 0.023 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 109 Average Difference: -0.090 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 117 Average Difference: -0.085 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 113 Average Difference: -0.200 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 111 Average Difference: -0.086 +/- 0.563 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.225 -0.889 RESID 2 (A): C 177.974 177.974 176.227 1.747 RESID 2 (A): CA 52.785 52.785 51.366 1.419 RESID 2 (A): CB 19.444 19.444 21.260 -1.816 RESID 3 (M): N 119.311 119.311 120.676 -1.365 RESID 3 (M): HA 4.451 4.451 4.643 -0.192 RESID 3 (M): C 176.913 176.913 175.873 1.040 RESID 3 (M): CA 55.679 55.679 55.133 0.546 RESID 3 (M): CB 32.590 32.590 34.819 -2.229 RESID 3 (M): H 8.638 8.638 8.523 0.115 RESID 4 (G): N 110.281 110.281 110.319 -0.038 RESID 4 (G): C 174.180 174.180 174.175 0.005 RESID 4 (G): CA 45.495 45.495 44.571 0.924 RESID 4 (G): H 8.552 8.552 8.509 0.043 RESID 5 (K): N 120.818 120.818 122.113 -1.295 RESID 5 (K): HA 4.509 4.509 4.326 0.183 RESID 5 (K): C 177.605 177.605 176.948 0.657 RESID 5 (K): CA 56.134 56.134 55.685 0.449 RESID 5 (K): CB 34.813 34.813 32.932 1.881 RESID 5 (K): H 8.133 8.133 8.364 -0.231 RESID 6 (T): N 114.781 114.781 118.574 -3.793 RESID 6 (T): HA 4.421 4.421 4.331 0.090 RESID 6 (T): C 175.524 175.524 175.913 -0.389 RESID 6 (T): CA 61.127 61.127 61.623 -0.496 RESID 6 (T): CB 69.926 69.926 69.889 0.037 RESID 6 (T): H 8.483 8.483 8.354 0.129 RESID 7 (F): N 125.552 125.552 121.778 3.774 RESID 7 (F): HA 4.005 4.005 4.060 -0.055 RESID 7 (F): C 177.397 177.397 177.012 0.385 RESID 7 (F): CA 63.393 63.393 60.971 2.422 RESID 7 (F): CB 39.567 39.567 37.627 1.940 RESID 7 (F): H 10.245 10.245 8.947 1.298 RESID 8 (K): N 114.053 114.053 117.448 -3.395 RESID 8 (K): HA 3.835 3.835 3.938 -0.103 RESID 8 (K): C 175.520 175.520 178.566 -3.046 RESID 8 (K): CA 59.993 59.993 58.467 1.526 RESID 8 (K): CB 33.689 33.689 31.364 2.325 RESID 8 (K): H 8.775 8.775 6.934 1.841 RESID 9 (Q): N 113.516 113.516 118.059 -4.543 RESID 9 (Q): HA 4.149 4.149 4.191 -0.042 RESID 9 (Q): C 177.615 177.615 177.543 0.072 RESID 9 (Q): CA 56.819 56.819 57.418 -0.599 RESID 9 (Q): CB 30.019 30.019 28.967 1.052 RESID 9 (Q): H 7.355 7.355 7.755 -0.400 RESID 10 (R): N 118.294 118.294 117.036 1.258 RESID 10 (R): HA 4.302 4.302 4.169 0.133 RESID 10 (R): C 179.380 179.380 177.392 1.988 RESID 10 (R): CA 57.268 57.268 57.800 -0.532 RESID 10 (R): CB 31.642 31.642 30.394 1.248 RESID 10 (R): H 7.936 7.936 7.637 0.299 RESID 11 (R): N 121.137 121.137 120.792 0.345 RESID 11 (R): HA 4.680 4.680 4.964 -0.284 RESID 11 (R): CA 53.453 53.453 54.126 -0.673 RESID 11 (R): CB 32.938 32.938 31.558 1.380 RESID 11 (R): H 7.390 7.390 7.761 -0.371 RESID 12 (T): N 116.819 116.819 122.027 -5.208 RESID 12 (T): HA 4.359 4.359 4.250 0.109 RESID 12 (T): C 174.989 174.989 175.754 -0.765 RESID 12 (T): CA 61.748 61.748 64.105 -2.357 RESID 12 (T): CB 71.068 71.068 69.587 1.481 RESID 12 (T): H 8.953 8.953 8.645 0.308 RESID 13 (F): N 123.200 123.200 123.787 -0.587 RESID 13 (F): HA 4.028 4.028 4.148 -0.120 RESID 13 (F): C 176.029 176.029 177.416 -1.387 RESID 13 (F): CA 62.864 62.864 62.914 -0.050 RESID 13 (F): CB 39.560 39.560 39.211 0.349 RESID 13 (F): H 9.284 9.284 8.849 0.435 RESID 14 (E): N 115.414 115.414 118.273 -2.859 RESID 14 (E): HA 3.794 3.794 4.127 -0.333 RESID 14 (E): C 180.081 180.081 179.151 0.930 RESID 14 (E): CA 60.619 60.619 59.978 0.641 RESID 14 (E): CB 28.852 28.852 29.043 -0.191 RESID 14 (E): H 8.973 8.973 8.829 0.144 RESID 15 (Q): N 119.276 119.276 118.532 0.744 RESID 15 (Q): HA 4.000 4.000 4.100 -0.100 RESID 15 (Q): C 177.978 177.978 178.640 -0.662 RESID 15 (Q): CA 58.835 58.835 58.908 -0.073 RESID 15 (Q): CB 29.370 29.370 28.436 0.935 RESID 15 (Q): H 7.756 7.756 8.525 -0.769 RESID 16 (R): N 121.336 121.336 119.910 1.426 RESID 16 (R): HA 4.270 4.270 4.170 0.100 RESID 16 (R): C 177.416 177.416 178.640 -1.224 RESID 16 (R): CA 61.375 61.375 59.749 1.626 RESID 16 (R): CB 30.605 30.605 30.469 0.136 RESID 16 (R): H 8.645 8.645 8.067 0.578 RESID 17 (V): N 117.630 117.630 116.617 1.013 RESID 17 (V): HA 3.857 3.857 3.819 0.038 RESID 17 (V): C 179.748 179.748 178.037 1.711 RESID 17 (V): CA 65.726 65.726 65.487 0.239 RESID 17 (V): CB 32.194 32.194 31.431 0.763 RESID 17 (V): H 8.373 8.373 7.958 0.415 RESID 18 (E): N 120.864 120.864 120.324 0.540 RESID 18 (E): HA 4.302 4.302 4.011 0.291 RESID 18 (E): C 177.728 177.728 178.225 -0.497 RESID 18 (E): CA 58.486 58.486 59.529 -1.043 RESID 18 (E): CB 29.382 29.382 29.596 -0.214 RESID 18 (E): H 7.368 7.368 8.255 -0.887 RESID 19 (D): N 121.425 121.425 120.310 1.115 RESID 19 (D): HA 4.434 4.434 4.431 0.003 RESID 19 (D): C 179.978 179.978 178.465 1.513 RESID 19 (D): CA 57.422 57.422 57.551 -0.129 RESID 19 (D): CB 41.287 41.287 41.290 -0.003 RESID 19 (D): H 8.671 8.671 7.917 0.754 RESID 20 (V): N 119.730 119.730 117.411 2.319 RESID 20 (V): HA 3.205 3.205 3.462 -0.257 RESID 20 (V): C 176.284 176.284 177.665 -1.381 RESID 20 (V): CA 66.315 66.315 65.855 0.460 RESID 20 (V): CB 31.107 31.107 31.143 -0.036 RESID 20 (V): H 7.999 7.999 8.211 -0.212 RESID 21 (R): N 121.455 121.455 119.188 2.267 RESID 21 (R): HA 3.814 3.814 3.948 -0.134 RESID 21 (R): C 180.120 180.120 178.479 1.641 RESID 21 (R): CA 59.830 59.830 58.798 1.032 RESID 21 (R): CB 29.946 29.946 29.181 0.765 RESID 21 (R): H 8.098 8.098 7.753 0.345 RESID 22 (L): N 117.826 117.826 121.653 -3.827 RESID 22 (L): HA 4.049 4.049 4.048 0.001 RESID 22 (L): C 180.115 180.115 178.426 1.689 RESID 22 (L): CA 57.790 57.790 57.917 -0.127 RESID 22 (L): CB 42.142 42.142 41.535 0.607 RESID 22 (L): H 8.207 8.207 7.809 0.398 RESID 23 (I): N 121.450 121.450 119.186 2.264 RESID 23 (I): HA 4.013 4.013 3.595 0.418 RESID 23 (I): C 178.149 178.149 178.339 -0.190 RESID 23 (I): CA 62.171 62.171 65.387 -3.216 RESID 23 (I): CB 38.106 38.106 37.634 0.472 RESID 23 (I): H 8.105 8.105 8.433 -0.328 RESID 24 (R): N 121.139 121.139 118.879 2.260 RESID 24 (R): HA 3.987 3.987 4.063 -0.076 RESID 24 (R): C 178.702 178.702 178.852 -0.150 RESID 24 (R): CA 57.718 57.718 58.794 -1.076 RESID 24 (R): CB 28.769 28.769 29.857 -1.087 RESID 24 (R): H 8.601 8.601 8.411 0.190 RESID 25 (E): N 118.054 118.054 119.718 -1.664 RESID 25 (E): HA 4.026 4.026 4.160 -0.134 RESID 25 (E): C 178.492 178.492 178.852 -0.360 RESID 25 (E): CA 58.780 58.780 58.623 0.157 RESID 25 (E): CB 30.001 30.001 29.509 0.492 RESID 25 (E): H 7.423 7.423 7.803 -0.380 RESID 26 (Q): N 116.350 116.350 116.803 -0.453 RESID 26 (Q): HA 3.936 3.936 4.018 -0.082 RESID 26 (Q): C 176.305 176.305 176.656 -0.351 RESID 26 (Q): CA 57.503 57.503 57.686 -0.183 RESID 26 (Q): CB 30.207 30.207 29.738 0.469 RESID 26 (Q): H 7.524 7.524 8.038 -0.514 RESID 27 (H): N 116.017 116.017 118.149 -2.132 RESID 27 (H): HA 4.930 4.930 5.060 -0.130 RESID 27 (H): CA 53.054 53.054 53.230 -0.176 RESID 27 (H): CB 30.747 30.747 31.595 -0.848 RESID 27 (H): H 8.284 8.284 7.985 0.299 RESID 28 (P): HA 4.581 4.581 4.597 -0.016 RESID 28 (P): CA 64.919 64.919 64.469 0.450 RESID 28 (P): CB 32.455 32.455 32.204 0.251 RESID 29 (T): N 107.011 107.011 108.645 -1.634 RESID 29 (T): HA 4.599 4.599 4.629 -0.030 RESID 29 (T): C 172.884 172.884 174.316 -1.432 RESID 29 (T): CA 60.810 60.810 61.255 -0.445 RESID 29 (T): CB 68.531 68.531 68.738 -0.207 RESID 29 (T): H 7.890 7.890 8.398 -0.508 RESID 30 (K): N 117.679 117.679 121.467 -3.788 RESID 30 (K): HA 4.858 4.858 4.969 -0.111 RESID 30 (K): C 174.310 174.310 174.790 -0.480 RESID 30 (K): CA 53.751 53.751 53.879 -0.128 RESID 30 (K): CB 35.804 35.804 35.548 0.256 RESID 30 (K): H 7.441 7.441 7.548 -0.107 RESID 31 (I): N 122.849 122.849 123.441 -0.592 RESID 31 (I): HA 4.105 4.105 4.356 -0.251 RESID 31 (I): CA 54.801 54.801 56.343 -1.542 RESID 31 (I): CB 38.265 38.265 38.145 0.120 RESID 31 (I): H 9.304 9.304 9.031 0.273 RESID 32 (P): HA 5.159 5.159 5.058 0.101 RESID 32 (P): C 174.164 174.164 175.755 -1.591 RESID 32 (P): CA 61.503 61.503 62.146 -0.643 RESID 32 (P): CB 31.145 31.145 31.215 -0.070 RESID 33 (V): N 125.606 125.606 125.769 -0.163 RESID 33 (V): HA 5.213 5.213 5.022 0.191 RESID 33 (V): C 173.654 173.654 173.672 -0.018 RESID 33 (V): CA 60.044 60.044 59.137 0.907 RESID 33 (V): CB 35.604 35.604 36.265 -0.661 RESID 33 (V): H 9.424 9.424 8.524 0.900 RESID 34 (I): N 128.241 128.241 128.389 -0.148 RESID 34 (I): HA 4.833 4.833 4.895 -0.062 RESID 34 (I): C 175.605 175.605 174.987 0.618 RESID 34 (I): CA 56.765 56.765 59.649 -2.884 RESID 34 (I): CB 36.799 36.799 39.695 -2.896 RESID 34 (I): H 8.721 8.721 9.144 -0.423 RESID 35 (I): N 125.650 125.650 127.909 -2.259 RESID 35 (I): HA 4.836 4.836 4.745 0.090 RESID 35 (I): C 174.887 174.887 174.553 0.334 RESID 35 (I): CA 60.945 60.945 60.148 0.797 RESID 35 (I): CB 39.210 39.210 39.013 0.197 RESID 35 (I): H 9.034 9.034 8.719 0.315 RESID 36 (E): N 122.657 122.657 127.871 -5.214 RESID 36 (E): HA 4.861 4.861 4.883 -0.022 RESID 36 (E): C 173.848 173.848 174.554 -0.706 RESID 36 (E): CA 53.932 53.932 54.122 -0.190 RESID 36 (E): CB 35.282 35.282 34.057 1.225 RESID 36 (E): H 8.303 8.303 8.787 -0.484 RESID 37 (R): N 123.228 123.228 123.952 -0.724 RESID 37 (R): HA 2.726 2.726 3.275 -0.549 RESID 37 (R): C 176.359 176.359 175.677 0.682 RESID 37 (R): CA 56.359 56.359 56.218 0.141 RESID 37 (R): CB 31.341 31.341 30.906 0.435 RESID 37 (R): H 8.856 8.856 8.493 0.363 RESID 38 (Y): N 128.981 128.981 127.602 1.379 RESID 38 (Y): HA 4.352 4.352 4.372 -0.020 RESID 38 (Y): C 177.316 177.316 176.512 0.804 RESID 38 (Y): CA 57.712 57.712 57.817 -0.105 RESID 38 (Y): CB 39.472 39.472 40.325 -0.854 RESID 38 (Y): H 8.628 8.628 8.203 0.425 RESID 39 (K): N 130.635 130.635 125.605 5.030 RESID 39 (K): HA 3.822 3.822 3.871 -0.049 RESID 39 (K): CA 58.887 58.887 57.874 1.013 RESID 39 (K): CB 31.771 31.771 31.991 -0.220 RESID 39 (K): H 8.594 8.594 8.189 0.405 RESID 40 (G): C 173.447 173.447 173.700 -0.253 RESID 40 (G): CA 44.663 44.663 44.010 0.653 RESID 40 (G): H 5.188 5.188 6.457 -1.269 RESID 41 (E): N 122.836 122.836 120.595 2.241 RESID 41 (E): HA 4.257 4.257 4.428 -0.171 RESID 41 (E): C 176.524 176.524 175.129 1.395 RESID 41 (E): CA 56.525 56.525 55.029 1.496 RESID 41 (E): CB 30.985 30.985 29.478 1.507 RESID 41 (E): H 7.380 7.380 7.749 -0.369 RESID 42 (K): N 124.040 124.040 126.380 -2.340 RESID 42 (K): HA 4.675 4.675 4.411 0.264 RESID 42 (K): C 177.538 177.538 177.242 0.296 RESID 42 (K): CA 55.840 55.840 56.682 -0.842 RESID 42 (K): CB 34.979 34.979 33.379 1.600 RESID 42 (K): H 9.034 9.034 8.825 0.209 RESID 43 (Q): N 119.259 119.259 117.976 1.283 RESID 43 (Q): HA 4.542 4.542 4.378 0.164 RESID 43 (Q): C 177.336 177.336 176.273 1.063 RESID 43 (Q): CA 57.673 57.673 56.500 1.173 RESID 43 (Q): CB 30.782 30.782 30.246 0.536 RESID 43 (Q): H 8.435 8.435 8.994 -0.559 RESID 44 (L): N 120.760 120.760 124.088 -3.328 RESID 44 (L): HA 4.695 4.695 4.733 -0.038 RESID 44 (L): CA 53.245 53.245 52.779 0.466 RESID 44 (L): CB 43.596 43.596 41.233 2.363 RESID 44 (L): H 9.126 9.126 8.524 0.603 RESID 45 (P): HA 4.717 4.717 4.537 0.180 RESID 45 (P): C 175.797 175.797 176.799 -1.002 RESID 45 (P): CA 62.111 62.111 62.236 -0.125 RESID 45 (P): CB 32.592 32.592 32.430 0.162 RESID 46 (V): N 119.052 119.052 120.990 -1.938 RESID 46 (V): HA 3.867 3.867 4.217 -0.350 RESID 46 (V): C 175.640 175.640 176.058 -0.418 RESID 46 (V): CA 62.944 62.944 62.076 0.868 RESID 46 (V): CB 32.799 32.799 33.037 -0.238 RESID 46 (V): H 8.543 8.543 8.160 0.383 RESID 47 (L): N 130.203 130.203 125.909 4.294 RESID 47 (L): HA 4.309 4.309 4.473 -0.164 RESID 47 (L): C 176.198 176.198 176.987 -0.789 RESID 47 (L): CA 55.006 55.006 55.482 -0.476 RESID 47 (L): CB 43.832 43.832 42.277 1.555 RESID 47 (L): H 7.799 7.799 8.761 -0.962 RESID 48 (D): N 122.403 122.403 119.893 2.510 RESID 48 (D): HA 4.263 4.263 4.613 -0.350 RESID 48 (D): C 175.294 175.294 175.665 -0.371 RESID 48 (D): CA 55.832 55.832 55.732 0.100 RESID 48 (D): CB 40.184 40.184 41.404 -1.220 RESID 48 (D): H 8.780 8.780 8.500 0.280 RESID 49 (K): N 119.569 119.569 116.845 2.724 RESID 49 (K): HA 4.585 4.585 4.470 0.115 RESID 49 (K): C 174.678 174.678 175.526 -0.848 RESID 49 (K): CA 53.652 53.652 55.383 -1.731 RESID 49 (K): CB 35.945 35.945 34.551 1.394 RESID 49 (K): H 7.280 7.280 7.496 -0.216 RESID 50 (T): N 110.862 110.862 111.380 -0.518 RESID 50 (T): HA 4.811 4.811 4.801 0.010 RESID 50 (T): C 172.425 172.425 174.407 -1.982 RESID 50 (T): CA 62.645 62.645 62.549 0.096 RESID 50 (T): CB 71.648 71.648 70.255 1.393 RESID 50 (T): H 8.042 8.042 8.302 -0.260 RESID 51 (K): N 120.008 120.008 121.937 -1.929 RESID 51 (K): HA 4.625 4.625 4.229 0.396 RESID 51 (K): C 175.082 175.082 176.018 -0.936 RESID 51 (K): CA 54.704 54.704 56.500 -1.796 RESID 51 (K): CB 32.376 32.376 33.139 -0.763 RESID 51 (K): H 7.119 7.119 7.362 -0.243 RESID 52 (F): N 122.640 122.640 121.619 1.021 RESID 52 (F): HA 5.337 5.337 4.722 0.615 RESID 52 (F): C 174.213 174.213 174.325 -0.112 RESID 52 (F): CA 56.611 56.611 56.933 -0.322 RESID 52 (F): CB 43.140 43.140 43.551 -0.411 RESID 52 (F): H 9.709 9.709 9.217 0.492 RESID 53 (L): N 122.157 122.157 122.705 -0.548 RESID 53 (L): HA 4.947 4.947 4.975 -0.028 RESID 53 (L): C 175.769 175.769 175.826 -0.057 RESID 53 (L): CA 52.957 52.957 53.981 -1.024 RESID 53 (L): CB 44.415 44.415 43.612 0.803 RESID 53 (L): H 8.959 8.959 8.512 0.447 RESID 54 (V): N 124.919 124.919 125.860 -0.941 RESID 54 (V): HA 4.559 4.559 4.579 -0.020 RESID 54 (V): CA 59.130 59.130 58.876 0.254 RESID 54 (V): CB 34.968 34.968 33.734 1.234 RESID 54 (V): H 8.922 8.922 8.461 0.461 RESID 55 (P): HA 4.441 4.441 4.829 -0.388 RESID 55 (P): C 176.594 176.594 177.932 -1.338 RESID 55 (P): CA 64.315 64.315 62.033 2.282 RESID 55 (P): CB 32.665 32.665 31.826 0.840 RESID 56 (D): N 120.522 120.522 123.265 -2.743 RESID 56 (D): HA 3.862 3.862 4.172 -0.310 RESID 56 (D): C 175.809 175.809 177.136 -1.327 RESID 56 (D): CA 56.749 56.749 56.935 -0.186 RESID 56 (D): CB 40.510 40.510 40.590 -0.081 RESID 56 (D): H 8.347 8.347 8.415 -0.068 RESID 57 (H): N 113.482 113.482 115.835 -2.353 RESID 57 (H): HA 4.720 4.720 4.528 0.192 RESID 57 (H): C 176.507 176.507 175.473 1.034 RESID 57 (H): CA 55.589 55.589 56.421 -0.832 RESID 57 (H): CB 30.643 30.643 29.675 0.968 RESID 57 (H): H 7.557 7.557 8.143 -0.586 RESID 58 (V): N 123.279 123.279 121.342 1.937 RESID 58 (V): HA 3.836 3.836 4.263 -0.427 RESID 58 (V): C 175.019 175.019 174.973 0.046 RESID 58 (V): CA 62.823 62.823 61.006 1.817 RESID 58 (V): CB 32.310 32.310 33.697 -1.387 RESID 58 (V): H 7.345 7.345 7.306 0.039 RESID 59 (N): N 123.781 123.781 124.470 -0.689 RESID 59 (N): HA 5.126 5.126 4.862 0.264 RESID 59 (N): C 176.558 176.558 176.319 0.239 RESID 59 (N): CA 51.485 51.485 52.725 -1.240 RESID 59 (N): CB 40.107 40.107 39.479 0.628 RESID 59 (N): H 8.735 8.735 8.636 0.099 RESID 60 (M): N 117.453 117.453 118.383 -0.930 RESID 60 (M): HA 4.395 4.395 4.156 0.239 RESID 60 (M): C 178.144 178.144 178.230 -0.086 RESID 60 (M): CA 57.097 57.097 58.224 -1.127 RESID 60 (M): CB 30.140 30.140 31.121 -0.981 RESID 60 (M): H 8.227 8.227 8.250 -0.023 RESID 61 (S): N 114.216 114.216 114.981 -0.765 RESID 61 (S): HA 4.111 4.111 4.078 0.033 RESID 61 (S): C 177.335 177.335 176.974 0.361 RESID 61 (S): CA 61.590 61.590 62.460 -0.870 RESID 61 (S): CB 62.402 62.402 62.836 -0.434 RESID 61 (S): H 8.464 8.464 8.684 -0.220 RESID 62 (E): N 123.004 123.004 121.243 1.761 RESID 62 (E): HA 4.047 4.047 4.117 -0.070 RESID 62 (E): C 178.686 178.686 178.908 -0.222 RESID 62 (E): CA 58.625 58.625 58.807 -0.182 RESID 62 (E): CB 29.654 29.654 29.350 0.304 RESID 62 (E): H 7.994 7.994 7.663 0.331 RESID 63 (L): N 120.818 120.818 121.858 -1.040 RESID 63 (L): HA 3.965 3.965 4.005 -0.040 RESID 63 (L): C 178.046 178.046 178.760 -0.714 RESID 63 (L): CA 57.920 57.920 58.250 -0.330 RESID 63 (L): CB 41.624 41.624 41.572 0.052 RESID 63 (L): H 8.130 8.130 7.785 0.345 RESID 64 (I): N 118.528 118.528 119.603 -1.075 RESID 64 (I): HA 3.369 3.369 3.617 -0.248 RESID 64 (I): C 177.127 177.127 177.735 -0.608 RESID 64 (I): CA 66.678 66.678 65.849 0.829 RESID 64 (I): CB 38.444 38.444 37.645 0.799 RESID 64 (I): H 8.488 8.488 8.678 -0.190 RESID 65 (K): N 118.336 118.336 120.490 -2.154 RESID 65 (K): HA 3.701 3.701 4.045 -0.344 RESID 65 (K): C 179.291 179.291 179.204 0.087 RESID 65 (K): CA 60.440 60.440 59.580 0.860 RESID 65 (K): CB 32.371 32.371 32.131 0.240 RESID 65 (K): H 7.347 7.347 7.748 -0.401 RESID 66 (I): N 120.171 120.171 120.808 -0.637 RESID 66 (I): HA 3.578 3.578 3.716 -0.138 RESID 66 (I): C 178.873 178.873 178.183 0.690 RESID 66 (I): CA 65.160 65.160 65.488 -0.328 RESID 66 (I): CB 38.633 38.633 38.036 0.597 RESID 66 (I): H 7.901 7.901 8.138 -0.237 RESID 67 (I): N 121.185 121.185 120.719 0.466 RESID 67 (I): HA 3.446 3.446 3.561 -0.115 RESID 67 (I): C 177.150 177.150 177.627 -0.477 RESID 67 (I): CA 62.806 62.806 64.483 -1.677 RESID 67 (I): CB 34.995 34.995 37.352 -2.357 RESID 67 (I): H 8.290 8.290 8.169 0.121 RESID 68 (R): N 119.173 119.173 119.045 0.128 RESID 68 (R): HA 2.931 2.931 3.780 -0.849 RESID 68 (R): C 178.496 178.496 178.752 -0.256 RESID 68 (R): CA 60.636 60.636 59.918 0.718 RESID 68 (R): CB 30.440 30.440 29.959 0.482 RESID 68 (R): H 8.438 8.438 8.402 0.036 RESID 69 (R): N 116.511 116.511 118.799 -2.288 RESID 69 (R): HA 4.134 4.134 3.957 0.177 RESID 69 (R): C 180.262 180.262 178.596 1.666 RESID 69 (R): CA 58.707 58.707 59.358 -0.651 RESID 69 (R): CB 29.953 29.953 30.238 -0.285 RESID 69 (R): H 7.497 7.497 8.127 -0.630 RESID 70 (R): N 123.297 123.297 118.100 5.197 RESID 70 (R): HA 4.016 4.016 4.120 -0.104 RESID 70 (R): C 178.700 178.700 178.577 0.123 RESID 70 (R): CA 59.460 59.460 58.550 0.910 RESID 70 (R): CB 30.312 30.312 29.865 0.447 RESID 70 (R): H 8.075 8.075 7.824 0.251 RESID 71 (L): N 116.829 116.829 118.539 -1.710 RESID 71 (L): HA 4.065 4.065 4.161 -0.096 RESID 71 (L): C 174.956 174.956 176.672 -1.716 RESID 71 (L): CA 55.126 55.126 55.705 -0.579 RESID 71 (L): CB 43.246 43.246 41.219 2.027 RESID 71 (L): H 7.719 7.719 8.190 -0.471 RESID 72 (Q): N 114.991 114.991 113.072 1.919 RESID 72 (Q): HA 3.836 3.836 3.901 -0.065 RESID 72 (Q): C 175.683 175.683 175.131 0.552 RESID 72 (Q): CA 56.325 56.325 56.094 0.231 RESID 72 (Q): CB 26.004 26.004 26.356 -0.352 RESID 72 (Q): H 7.744 7.744 7.635 0.109 RESID 73 (L): N 115.045 115.045 118.859 -3.814 RESID 73 (L): HA 4.236 4.236 4.060 0.176 RESID 73 (L): C 178.762 178.762 177.324 1.438 RESID 73 (L): CA 54.386 54.386 55.285 -0.899 RESID 73 (L): CB 42.091 42.091 41.678 0.413 RESID 73 (L): H 7.500 7.500 7.391 0.109 RESID 74 (N): N 121.700 121.700 123.009 -1.309 RESID 74 (N): HA 4.690 4.690 4.506 0.184 RESID 74 (N): C 176.617 176.617 175.857 0.760 RESID 74 (N): CA 52.685 52.685 53.895 -1.210 RESID 74 (N): CB 39.598 39.598 39.759 -0.161 RESID 74 (N): H 9.045 9.045 8.335 0.710 RESID 75 (A): N 123.952 123.952 122.836 1.116 RESID 75 (A): HA 3.964 3.964 4.321 -0.357 RESID 75 (A): C 178.131 178.131 177.376 0.755 RESID 75 (A): CA 54.868 54.868 53.177 1.691 RESID 75 (A): CB 18.718 18.718 19.330 -0.612 RESID 75 (A): H 8.784 8.784 8.632 0.152 RESID 76 (N): N 112.295 112.295 116.065 -3.770 RESID 76 (N): HA 4.580 4.580 4.632 -0.052 RESID 76 (N): C 175.448 175.448 175.444 0.004 RESID 76 (N): CA 53.214 53.214 53.657 -0.443 RESID 76 (N): CB 38.320 38.320 38.804 -0.484 RESID 76 (N): H 8.391 8.391 8.218 0.173 RESID 77 (Q): N 120.577 120.577 118.874 1.703 RESID 77 (Q): HA 4.273 4.273 4.525 -0.252 RESID 77 (Q): C 175.045 175.045 174.174 0.871 RESID 77 (Q): CA 55.805 55.805 54.989 0.816 RESID 77 (Q): CB 30.157 30.157 30.422 -0.265 RESID 77 (Q): H 7.552 7.552 7.523 0.029 RESID 78 (A): N 130.670 130.670 124.689 5.981 RESID 78 (A): HA 4.171 4.171 4.571 -0.400 RESID 78 (A): C 176.512 176.512 175.701 0.811 RESID 78 (A): CA 52.842 52.842 51.392 1.450 RESID 78 (A): CB 20.060 20.060 21.206 -1.146 RESID 78 (A): H 8.799 8.799 8.585 0.214 RESID 79 (F): N 119.325 119.325 115.149 4.176 RESID 79 (F): HA 4.434 4.434 4.826 -0.392 RESID 79 (F): C 171.726 171.726 172.938 -1.212 RESID 79 (F): CA 59.145 59.145 56.880 2.265 RESID 79 (F): CB 42.171 42.171 41.414 0.757 RESID 79 (F): H 7.664 7.664 7.855 -0.191 RESID 80 (F): N 126.314 126.314 120.322 5.992 RESID 80 (F): HA 4.392 4.392 4.562 -0.170 RESID 80 (F): C 177.169 177.169 173.539 3.630 RESID 80 (F): CA 56.653 56.653 56.742 -0.089 RESID 80 (F): CB 41.933 41.933 42.805 -0.872 RESID 80 (F): H 8.508 8.508 9.403 -0.895 RESID 81 (L): N 121.426 121.426 122.864 -1.438 RESID 81 (L): HA 4.851 4.851 5.157 -0.306 RESID 81 (L): C 174.488 174.488 175.216 -0.728 RESID 81 (L): CA 53.197 53.197 53.911 -0.714 RESID 81 (L): CB 45.100 45.100 43.960 1.140 RESID 81 (L): H 8.229 8.229 8.718 -0.489 RESID 82 (L): N 125.155 125.155 127.022 -1.867 RESID 82 (L): HA 4.833 4.833 4.489 0.344 RESID 82 (L): C 177.166 177.166 175.520 1.646 RESID 82 (L): CA 54.197 54.197 54.083 0.114 RESID 82 (L): CB 43.442 43.442 43.404 0.038 RESID 82 (L): H 9.400 9.400 9.089 0.311 RESID 83 (V): N 123.886 123.886 121.503 2.383 RESID 83 (V): HA 4.379 4.379 4.120 0.259 RESID 83 (V): C 175.810 175.810 176.027 -0.217 RESID 83 (V): CA 61.677 61.677 62.031 -0.354 RESID 83 (V): CB 33.758 33.758 32.304 1.454 RESID 83 (V): H 8.721 8.721 8.473 0.248 RESID 84 (N): N 126.474 126.474 125.377 1.097 RESID 84 (N): HA 4.396 4.396 4.479 -0.083 RESID 84 (N): C 175.164 175.164 175.045 0.119 RESID 84 (N): CA 54.738 54.738 54.758 -0.020 RESID 84 (N): CB 37.950 37.950 38.015 -0.065 RESID 84 (N): H 9.707 9.707 9.568 0.139 RESID 85 (G): N 101.296 101.296 104.172 -2.876 RESID 85 (G): C 173.680 173.680 173.193 0.487 RESID 85 (G): CA 45.603 45.603 44.895 0.708 RESID 85 (G): H 8.644 8.644 8.338 0.306 RESID 86 (H): N 117.238 117.238 116.290 0.948 RESID 86 (H): HA 5.017 5.017 4.685 0.332 RESID 86 (H): C 173.841 173.841 174.167 -0.326 RESID 86 (H): CA 53.796 53.796 53.028 0.768 RESID 86 (H): CB 31.280 31.280 31.411 -0.131 RESID 86 (H): H 7.918 7.918 8.050 -0.132 RESID 87 (S): N 118.179 118.179 120.662 -2.483 RESID 87 (S): HA 4.699 4.699 4.474 0.225 RESID 87 (S): C 175.904 175.904 174.318 1.586 RESID 87 (S): CA 58.271 58.271 58.231 0.040 RESID 87 (S): CB 63.735 63.735 61.877 1.859 RESID 87 (S): H 8.977 8.977 8.844 0.133 RESID 88 (M): N 125.472 125.472 124.050 1.422 RESID 88 (M): HA 4.830 4.830 4.703 0.127 RESID 88 (M): C 176.419 176.419 175.042 1.377 RESID 88 (M): CA 54.899 54.899 54.982 -0.083 RESID 88 (M): CB 33.336 33.336 33.226 0.110 RESID 88 (M): H 9.184 9.184 8.038 1.146 RESID 89 (V): N 120.747 120.747 122.006 -1.259 RESID 89 (V): HA 4.232 4.232 4.252 -0.020 RESID 89 (V): C 175.958 175.958 175.866 0.092 RESID 89 (V): CA 63.154 63.154 61.489 1.665 RESID 89 (V): CB 31.878 31.878 33.768 -1.890 RESID 89 (V): H 8.233 8.233 7.570 0.663 RESID 90 (S): N 117.362 117.362 119.685 -2.323 RESID 90 (S): HA 4.590 4.590 4.666 -0.076 RESID 90 (S): C 175.741 175.741 176.220 -0.479 RESID 90 (S): CA 57.717 57.717 57.700 0.017 RESID 90 (S): CB 63.223 63.223 64.162 -0.938 RESID 90 (S): H 8.482 8.482 8.638 -0.156 RESID 91 (V): N 120.466 120.466 119.942 0.524 RESID 91 (V): HA 4.047 4.047 3.814 0.233 RESID 91 (V): C 176.329 176.329 176.445 -0.116 RESID 91 (V): CA 63.492 63.492 64.728 -1.236 RESID 91 (V): CB 32.568 32.568 31.864 0.704 RESID 91 (V): H 8.188 8.188 8.596 -0.408 RESID 92 (S): N 116.398 116.398 113.819 2.579 RESID 92 (S): HA 4.636 4.636 4.496 0.140 RESID 92 (S): C 174.159 174.159 175.094 -0.935 RESID 92 (S): CA 57.805 57.805 59.350 -1.546 RESID 92 (S): CB 63.046 63.046 63.210 -0.164 RESID 92 (S): H 8.370 8.370 8.135 0.235 RESID 93 (T): N 119.211 119.211 120.805 -1.594 RESID 93 (T): HA 4.484 4.484 4.375 0.109 RESID 93 (T): CA 60.884 60.884 62.190 -1.306 RESID 93 (T): CB 70.609 70.609 68.938 1.671 RESID 93 (T): H 7.416 7.416 7.363 0.053 RESID 94 (P): HA 4.440 4.440 4.555 -0.115 RESID 94 (P): C 178.775 178.775 176.704 2.071 RESID 94 (P): CA 62.943 62.943 62.626 0.317 RESID 94 (P): CB 32.649 32.649 32.397 0.252 RESID 95 (I): N 124.174 124.174 124.746 -0.572 RESID 95 (I): HA 3.949 3.949 3.801 0.148 RESID 95 (I): C 176.498 176.498 177.030 -0.532 RESID 95 (I): CA 63.904 63.904 62.066 1.838 RESID 95 (I): CB 38.182 38.182 37.962 0.220 RESID 95 (I): H 9.305 9.305 8.175 1.130 RESID 96 (S): N 116.920 116.920 116.134 0.786 RESID 96 (S): HA 4.029 4.029 4.069 -0.040 RESID 96 (S): C 176.574 176.574 176.200 0.374 RESID 96 (S): CA 61.356 61.356 62.597 -1.241 RESID 96 (S): CB 61.723 61.723 62.867 -1.144 RESID 96 (S): H 8.335 8.335 8.415 -0.080 RESID 97 (E): N 123.255 123.255 121.463 1.792 RESID 97 (E): HA 4.278 4.278 4.171 0.107 RESID 97 (E): C 179.716 179.716 179.038 0.678 RESID 97 (E): CA 58.792 58.792 59.031 -0.239 RESID 97 (E): CB 29.562 29.562 29.146 0.416 RESID 97 (E): H 7.376 7.376 7.787 -0.411 RESID 98 (V): N 121.137 121.137 121.004 0.133 RESID 98 (V): HA 3.802 3.802 3.598 0.204 RESID 98 (V): C 177.637 177.637 177.894 -0.257 RESID 98 (V): CA 65.824 65.824 66.830 -1.006 RESID 98 (V): CB 32.154 32.154 31.644 0.510 RESID 98 (V): H 7.387 7.387 7.753 -0.366 RESID 99 (Y): N 118.927 118.927 121.301 -2.374 RESID 99 (Y): HA 3.990 3.990 3.985 0.005 RESID 99 (Y): C 176.081 176.081 176.852 -0.771 RESID 99 (Y): CA 62.223 62.223 61.928 0.295 RESID 99 (Y): CB 38.982 38.982 38.593 0.389 RESID 99 (Y): H 9.048 9.048 8.394 0.654 RESID 100 (E): N 113.894 113.894 117.012 -3.118 RESID 100 (E): HA 3.846 3.846 3.881 -0.035 RESID 100 (E): C 177.989 177.989 178.576 -0.587 RESID 100 (E): CA 59.087 59.087 58.683 0.404 RESID 100 (E): CB 29.382 29.382 29.226 0.156 RESID 100 (E): H 7.422 7.422 8.159 -0.737 RESID 101 (S): N 108.991 108.991 114.870 -5.879 RESID 101 (S): HA 4.524 4.524 4.369 0.155 RESID 101 (S): C 176.628 176.628 175.374 1.254 RESID 101 (S): CA 60.349 60.349 60.689 -0.340 RESID 101 (S): CB 64.741 64.741 63.900 0.841 RESID 101 (S): H 7.424 7.424 7.830 -0.406 RESID 102 (E): N 116.533 116.533 119.181 -2.648 RESID 102 (E): HA 4.744 4.744 4.608 0.136 RESID 102 (E): C 176.774 176.774 175.528 1.246 RESID 102 (E): CA 55.581 55.581 55.180 0.401 RESID 102 (E): CB 30.697 30.697 30.314 0.384 RESID 102 (E): H 8.487 8.487 7.839 0.648 RESID 103 (K): N 118.370 118.370 119.882 -1.512 RESID 103 (K): HA 4.178 4.178 3.742 0.436 RESID 103 (K): C 175.018 175.018 176.636 -1.618 RESID 103 (K): CA 57.329 57.329 56.668 0.661 RESID 103 (K): CB 32.186 32.186 31.170 1.016 RESID 103 (K): H 7.831 7.831 7.533 0.298 RESID 104 (D): N 123.500 123.500 124.442 -0.942 RESID 104 (D): HA 4.755 4.755 4.561 0.194 RESID 104 (D): C 177.383 177.383 177.762 -0.379 RESID 104 (D): CA 53.846 53.846 54.010 -0.164 RESID 104 (D): CB 43.411 43.411 42.570 0.841 RESID 104 (D): H 9.041 9.041 7.943 1.098 RESID 105 (E): N 125.448 125.448 119.021 6.427 RESID 105 (E): HA 4.180 4.180 4.083 0.097 RESID 105 (E): C 177.519 177.519 176.923 0.596 RESID 105 (E): CA 59.529 59.529 59.040 0.489 RESID 105 (E): CB 30.044 30.044 29.628 0.416 RESID 105 (E): H 8.906 8.906 8.774 0.132 RESID 106 (D): N 118.824 118.824 119.156 -0.332 RESID 106 (D): HA 4.179 4.179 4.548 -0.369 RESID 106 (D): C 176.223 176.223 176.790 -0.567 RESID 106 (D): CA 54.756 54.756 54.775 -0.019 RESID 106 (D): CB 39.999 39.999 40.899 -0.900 RESID 106 (D): H 10.036 10.036 8.347 1.689 RESID 107 (G): N 105.866 105.866 106.129 -0.263 RESID 107 (G): C 175.136 175.136 174.321 0.815 RESID 107 (G): CA 45.222 45.222 45.062 0.160 RESID 107 (G): H 8.001 8.001 7.840 0.161 RESID 108 (F): N 123.820 123.820 120.164 3.656 RESID 108 (F): HA 4.662 4.662 4.463 0.199 RESID 108 (F): C 174.899 174.899 174.893 0.006 RESID 108 (F): CA 60.238 60.238 58.268 1.970 RESID 108 (F): CB 40.365 40.365 39.803 0.562 RESID 108 (F): H 9.912 9.912 7.663 2.249 RESID 109 (L): N 120.130 120.130 122.199 -2.069 RESID 109 (L): HA 5.030 5.030 4.659 0.371 RESID 109 (L): C 173.916 173.916 174.839 -0.923 RESID 109 (L): CA 53.424 53.424 53.501 -0.077 RESID 109 (L): CB 45.203 45.203 43.644 1.559 RESID 109 (L): H 7.997 7.997 8.565 -0.568 RESID 110 (Y): N 126.579 126.579 126.101 0.478 RESID 110 (Y): HA 5.003 5.003 4.622 0.381 RESID 110 (Y): C 176.671 176.671 175.024 1.647 RESID 110 (Y): CA 59.058 59.058 58.330 0.729 RESID 110 (Y): CB 39.556 39.556 38.615 0.941 RESID 110 (Y): H 9.377 9.377 8.896 0.481 RESID 111 (M): N 119.240 119.240 121.770 -2.530 RESID 111 (M): HA 5.486 5.486 5.296 0.190 RESID 111 (M): C 175.695 175.695 174.552 1.143 RESID 111 (M): CA 54.124 54.124 54.700 -0.576 RESID 111 (M): CB 36.960 36.960 37.624 -0.664 RESID 111 (M): H 9.658 9.658 9.276 0.382 RESID 112 (V): N 119.865 119.865 119.221 0.644 RESID 112 (V): HA 5.963 5.963 5.463 0.500 RESID 112 (V): C 175.058 175.058 174.505 0.553 RESID 112 (V): CA 58.911 58.911 59.625 -0.714 RESID 112 (V): CB 36.051 36.051 35.412 0.639 RESID 112 (V): H 8.794 8.794 9.088 -0.294 RESID 113 (Y): N 119.664 119.664 119.918 -0.254 RESID 113 (Y): HA 6.118 6.118 5.806 0.311 RESID 113 (Y): C 173.375 173.375 173.341 0.034 RESID 113 (Y): CA 54.153 54.153 55.354 -1.201 RESID 113 (Y): CB 43.312 43.312 42.027 1.285 RESID 113 (Y): H 8.315 8.315 8.548 -0.233 RESID 114 (A): N 119.763 119.763 122.970 -3.207 RESID 114 (A): HA 4.800 4.800 5.006 -0.206 RESID 114 (A): C 176.216 176.216 175.263 0.953 RESID 114 (A): CA 51.132 51.132 51.913 -0.782 RESID 114 (A): CB 24.596 24.596 22.232 2.364 RESID 114 (A): H 8.465 8.465 9.095 -0.630 RESID 115 (S): N 114.763 114.763 115.958 -1.195 RESID 115 (S): HA 4.496 4.496 4.881 -0.385 RESID 115 (S): C 172.671 172.671 173.835 -1.164 RESID 115 (S): CA 58.651 58.651 57.722 0.929 RESID 115 (S): CB 63.526 63.526 62.194 1.332 RESID 115 (S): H 9.915 9.915 9.175 0.740 RESID 116 (Q): N 116.611 116.611 123.977 -7.366 RESID 116 (Q): HA 4.484 4.484 4.556 -0.072 RESID 116 (Q): C 172.733 172.733 174.001 -1.268 RESID 116 (Q): CA 53.926 53.926 55.985 -2.059 RESID 116 (Q): CB 32.358 32.358 31.551 0.807 RESID 116 (Q): H 7.219 7.219 8.238 -1.019 RESID 117 (E): N 117.623 117.623 121.102 -3.479 RESID 117 (E): HA 3.287 3.287 2.768 0.519 RESID 117 (E): C 175.168 175.168 175.640 -0.472 RESID 117 (E): CA 56.882 56.882 56.669 0.213 RESID 117 (E): CB 30.522 30.522 29.802 0.720 RESID 117 (E): H 7.882 7.882 8.635 -0.753 RESID 118 (T): N 109.820 109.820 109.610 0.210 RESID 118 (T): HA 4.066 4.066 4.497 -0.431 RESID 118 (T): C 172.355 172.355 174.121 -1.766 RESID 118 (T): CA 60.029 60.029 60.966 -0.937 RESID 118 (T): CB 70.480 70.480 69.764 0.716 RESID 118 (T): H 6.992 6.992 7.378 -0.386 N HA C CA CB H RESID 3 (M): -1.365 -0.192 1.040 0.546 -2.229 0.115 RESID 4 (G): -0.038 ----- 0.005 0.924 ----- 0.043 RESID 5 (K): -1.295 0.183 0.657 0.449 1.881 -0.231 RESID 6 (T): -3.793 0.090 -0.389 -0.496 0.037 0.129 RESID 7 (F): 3.774 -0.055 0.385 2.422 1.940 1.298 RESID 8 (K): -3.395 -0.103 -3.046 1.526 2.325 1.841 RESID 9 (Q): -4.543 -0.042 0.072 -0.599 1.052 -0.400 RESID 10 (R): 1.258 0.133 1.988 -0.532 1.248 0.299 RESID 11 (R): 0.345 -0.284 ----- -0.673 1.380 -0.371 RESID 12 (T): -5.208 0.109 -0.765 -2.357 1.481 0.308 RESID 13 (F): -0.587 -0.120 -1.387 -0.050 0.349 0.435 RESID 14 (E): -2.859 -0.333 0.930 0.641 -0.191 0.144 RESID 15 (Q): 0.744 -0.100 -0.662 -0.073 0.935 -0.769 RESID 16 (R): 1.426 0.100 -1.224 1.626 0.136 0.578 RESID 17 (V): 1.013 0.038 1.711 0.239 0.763 0.415 RESID 18 (E): 0.540 0.291 -0.497 -1.043 -0.214 -0.887 RESID 19 (D): 1.115 0.003 1.513 -0.129 -0.003 0.754 RESID 20 (V): 2.319 -0.257 -1.381 0.460 -0.036 -0.212 RESID 21 (R): 2.267 -0.134 1.641 1.032 0.765 0.345 RESID 22 (L): -3.827 0.001 1.689 -0.127 0.607 0.398 RESID 23 (I): 2.264 0.418 -0.190 -3.216 0.472 -0.328 RESID 24 (R): 2.260 -0.076 -0.150 -1.076 -1.087 0.190 RESID 25 (E): -1.664 -0.134 -0.360 0.157 0.492 -0.380 RESID 26 (Q): -0.453 -0.082 -0.351 -0.183 0.469 -0.514 RESID 27 (H): -2.132 -0.130 ----- -0.176 -0.848 0.299 RESID 28 (P): ----- -0.016 ----- 0.450 0.251 ----- RESID 29 (T): -1.634 -0.030 -1.432 -0.445 -0.207 -0.508 RESID 30 (K): -3.788 -0.111 -0.480 -0.128 0.256 -0.107 RESID 31 (I): -0.592 -0.251 ----- -1.542 0.120 0.273 RESID 32 (P): ----- 0.101 -1.591 -0.643 -0.070 ----- RESID 33 (V): -0.163 0.191 -0.018 0.907 -0.661 0.900 RESID 34 (I): -0.148 -0.062 0.618 -2.884 -2.896 -0.423 RESID 35 (I): -2.259 0.090 0.334 0.797 0.197 0.315 RESID 36 (E): -5.214 -0.022 -0.706 -0.190 1.225 -0.484 RESID 37 (R): -0.724 -0.549 0.682 0.141 0.435 0.363 RESID 38 (Y): 1.379 -0.020 0.804 -0.105 -0.854 0.425 RESID 39 (K): 5.030 -0.049 ----- 1.013 -0.220 0.405 RESID 40 (G): ----- ----- -0.253 0.653 ----- -1.269 RESID 41 (E): 2.241 -0.171 1.395 1.496 1.507 -0.369 RESID 42 (K): -2.340 0.264 0.296 -0.842 1.600 0.209 RESID 43 (Q): 1.283 0.164 1.063 1.173 0.536 -0.559 RESID 44 (L): -3.328 -0.038 ----- 0.466 2.363 0.603 RESID 45 (P): ----- 0.180 -1.002 -0.125 0.162 ----- RESID 46 (V): -1.938 -0.350 -0.418 0.868 -0.238 0.383 RESID 47 (L): 4.294 -0.164 -0.789 -0.476 1.555 -0.962 RESID 48 (D): 2.510 -0.350 -0.371 0.100 -1.220 0.280 RESID 49 (K): 2.724 0.115 -0.848 -1.731 1.394 -0.216 RESID 50 (T): -0.518 0.010 -1.982 0.096 1.393 -0.260 RESID 51 (K): -1.929 0.396 -0.936 -1.796 -0.763 -0.243 RESID 52 (F): 1.021 0.615 -0.112 -0.322 -0.411 0.492 RESID 53 (L): -0.548 -0.028 -0.057 -1.024 0.803 0.447 RESID 54 (V): -0.941 -0.020 ----- 0.254 1.234 0.461 RESID 55 (P): ----- -0.388 -1.338 2.282 0.840 ----- RESID 56 (D): -2.743 -0.310 -1.327 -0.186 -0.081 -0.068 RESID 57 (H): -2.353 0.192 1.034 -0.832 0.968 -0.586 RESID 58 (V): 1.937 -0.427 0.046 1.817 -1.387 0.039 RESID 59 (N): -0.689 0.264 0.239 -1.240 0.628 0.099 RESID 60 (M): -0.930 0.239 -0.086 -1.127 -0.981 -0.023 RESID 61 (S): -0.765 0.033 0.361 -0.870 -0.434 -0.220 RESID 62 (E): 1.761 -0.070 -0.222 -0.182 0.304 0.331 RESID 63 (L): -1.040 -0.040 -0.714 -0.330 0.052 0.345 RESID 64 (I): -1.075 -0.248 -0.608 0.829 0.799 -0.190 RESID 65 (K): -2.154 -0.344 0.087 0.860 0.240 -0.401 RESID 66 (I): -0.637 -0.138 0.690 -0.328 0.597 -0.237 RESID 67 (I): 0.466 -0.115 -0.477 -1.677 -2.357 0.121 RESID 68 (R): 0.128 -0.849 -0.256 0.718 0.482 0.036 RESID 69 (R): -2.288 0.177 1.666 -0.651 -0.285 -0.630 RESID 70 (R): 5.197 -0.104 0.123 0.910 0.447 0.251 RESID 71 (L): -1.710 -0.096 -1.716 -0.579 2.027 -0.471 RESID 72 (Q): 1.919 -0.065 0.552 0.231 -0.352 0.109 RESID 73 (L): -3.814 0.176 1.438 -0.899 0.413 0.109 RESID 74 (N): -1.309 0.184 0.760 -1.210 -0.161 0.710 RESID 75 (A): 1.116 -0.357 0.755 1.691 -0.612 0.152 RESID 76 (N): -3.770 -0.052 0.004 -0.443 -0.484 0.173 RESID 77 (Q): 1.703 -0.252 0.871 0.816 -0.265 0.029 RESID 78 (A): 5.981 -0.400 0.811 1.450 -1.146 0.214 RESID 79 (F): 4.176 -0.392 -1.212 2.265 0.757 -0.191 RESID 80 (F): 5.992 -0.170 3.630 -0.089 -0.872 -0.895 RESID 81 (L): -1.438 -0.306 -0.728 -0.714 1.140 -0.489 RESID 82 (L): -1.867 0.344 1.646 0.114 0.038 0.311 RESID 83 (V): 2.383 0.259 -0.217 -0.354 1.454 0.248 RESID 84 (N): 1.097 -0.083 0.119 -0.020 -0.065 0.139 RESID 85 (G): -2.876 ----- 0.487 0.708 ----- 0.306 RESID 86 (H): 0.948 0.332 -0.326 0.768 -0.131 -0.132 RESID 87 (S): -2.483 0.225 1.586 0.040 1.859 0.133 RESID 88 (M): 1.422 0.127 1.377 -0.083 0.110 1.146 RESID 89 (V): -1.259 -0.020 0.092 1.665 -1.890 0.663 RESID 90 (S): -2.323 -0.076 -0.479 0.017 -0.938 -0.156 RESID 91 (V): 0.524 0.233 -0.116 -1.236 0.704 -0.408 RESID 92 (S): 2.579 0.140 -0.935 -1.546 -0.164 0.235 RESID 93 (T): -1.594 0.109 ----- -1.306 1.671 0.053 RESID 94 (P): ----- -0.115 2.071 0.317 0.252 ----- RESID 95 (I): -0.572 0.148 -0.532 1.838 0.220 1.130 RESID 96 (S): 0.786 -0.040 0.374 -1.241 -1.144 -0.080 RESID 97 (E): 1.792 0.107 0.678 -0.239 0.416 -0.411 RESID 98 (V): 0.133 0.204 -0.257 -1.006 0.510 -0.366 RESID 99 (Y): -2.374 0.005 -0.771 0.295 0.389 0.654 RESID 100 (E): -3.118 -0.035 -0.587 0.404 0.156 -0.737 RESID 101 (S): -5.879 0.155 1.254 -0.340 0.841 -0.406 RESID 102 (E): -2.648 0.136 1.246 0.401 0.384 0.648 RESID 103 (K): -1.512 0.436 -1.618 0.661 1.016 0.298 RESID 104 (D): -0.942 0.194 -0.379 -0.164 0.841 1.098 RESID 105 (E): 6.427 0.097 0.596 0.489 0.416 0.132 RESID 106 (D): -0.332 -0.369 -0.567 -0.019 -0.900 1.689 RESID 107 (G): -0.263 ----- 0.815 0.160 ----- 0.161 RESID 108 (F): 3.656 0.199 0.006 1.970 0.562 2.249 RESID 109 (L): -2.069 0.371 -0.923 -0.077 1.559 -0.568 RESID 110 (Y): 0.478 0.381 1.647 0.729 0.941 0.481 RESID 111 (M): -2.530 0.190 1.143 -0.576 -0.664 0.382 RESID 112 (V): 0.644 0.500 0.553 -0.714 0.639 -0.294 RESID 113 (Y): -0.254 0.311 0.034 -1.201 1.285 -0.233 RESID 114 (A): -3.207 -0.206 0.953 -0.782 2.364 -0.630 RESID 115 (S): -1.195 -0.385 -1.164 0.929 1.332 0.740 RESID 116 (Q): -7.366 -0.072 -1.268 -2.059 0.807 -1.019 RESID 117 (E): -3.479 0.519 -0.472 0.213 0.720 -0.753 RESID 118 (T): 0.210 -0.431 -1.766 -0.937 0.716 -0.386 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 110 Average Difference: 0.371 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 121 Average Difference: 0.010 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 109 Average Difference: -0.054 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 117 Average Difference: 0.024 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 113 Average Difference: -0.301 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 111 Average Difference: -0.075 +/- 0.578 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.339 -1.003 RESID 2 (A): C 177.974 177.974 176.604 1.370 RESID 2 (A): CA 52.785 52.785 51.090 1.696 RESID 2 (A): CB 19.444 19.444 20.873 -1.429 RESID 3 (M): N 119.311 119.311 120.034 -0.723 RESID 3 (M): HA 4.451 4.451 4.719 -0.268 RESID 3 (M): C 176.913 176.913 176.045 0.868 RESID 3 (M): CA 55.679 55.679 55.036 0.643 RESID 3 (M): CB 32.590 32.590 35.500 -2.910 RESID 3 (M): H 8.638 8.638 8.585 0.053 RESID 4 (G): N 110.281 110.281 110.490 -0.209 RESID 4 (G): C 174.180 174.180 173.857 0.323 RESID 4 (G): CA 45.495 45.495 44.971 0.524 RESID 4 (G): H 8.552 8.552 8.610 -0.058 RESID 5 (K): N 120.818 120.818 127.063 -6.245 RESID 5 (K): HA 4.509 4.509 4.296 0.213 RESID 5 (K): C 177.605 177.605 176.819 0.786 RESID 5 (K): CA 56.134 56.134 55.683 0.451 RESID 5 (K): CB 34.813 34.813 32.188 2.625 RESID 5 (K): H 8.133 8.133 8.230 -0.097 RESID 6 (T): N 114.781 114.781 121.364 -6.583 RESID 6 (T): HA 4.421 4.421 4.346 0.075 RESID 6 (T): C 175.524 175.524 175.540 -0.016 RESID 6 (T): CA 61.127 61.127 62.145 -1.018 RESID 6 (T): CB 69.926 69.926 69.920 0.006 RESID 6 (T): H 8.483 8.483 7.955 0.528 RESID 7 (F): N 125.552 125.552 125.005 0.547 RESID 7 (F): HA 4.005 4.005 4.111 -0.106 RESID 7 (F): C 177.397 177.397 176.601 0.796 RESID 7 (F): CA 63.393 63.393 61.488 1.905 RESID 7 (F): CB 39.567 39.567 38.756 0.811 RESID 7 (F): H 10.245 10.245 9.002 1.243 RESID 8 (K): N 114.053 114.053 117.885 -3.832 RESID 8 (K): HA 3.835 3.835 3.351 0.484 RESID 8 (K): C 175.520 175.520 178.167 -2.647 RESID 8 (K): CA 59.993 59.993 58.555 1.438 RESID 8 (K): CB 33.689 33.689 31.463 2.226 RESID 8 (K): H 8.775 8.775 7.413 1.362 RESID 9 (Q): N 113.516 113.516 117.533 -4.017 RESID 9 (Q): HA 4.149 4.149 4.075 0.074 RESID 9 (Q): C 177.615 177.615 178.047 -0.432 RESID 9 (Q): CA 56.819 56.819 58.377 -1.558 RESID 9 (Q): CB 30.019 30.019 29.046 0.973 RESID 9 (Q): H 7.355 7.355 7.455 -0.100 RESID 10 (R): N 118.294 118.294 116.892 1.402 RESID 10 (R): HA 4.302 4.302 4.248 0.054 RESID 10 (R): C 179.380 179.380 177.187 2.193 RESID 10 (R): CA 57.268 57.268 57.304 -0.036 RESID 10 (R): CB 31.642 31.642 30.689 0.953 RESID 10 (R): H 7.936 7.936 7.814 0.122 RESID 11 (R): N 121.137 121.137 120.045 1.092 RESID 11 (R): HA 4.680 4.680 4.706 -0.026 RESID 11 (R): CA 53.453 53.453 53.782 -0.329 RESID 11 (R): CB 32.938 32.938 31.131 1.807 RESID 11 (R): H 7.390 7.390 7.860 -0.470 RESID 12 (T): N 116.819 116.819 119.940 -3.121 RESID 12 (T): HA 4.359 4.359 4.293 0.066 RESID 12 (T): C 174.989 174.989 175.924 -0.935 RESID 12 (T): CA 61.748 61.748 62.715 -0.967 RESID 12 (T): CB 71.068 71.068 70.125 0.943 RESID 12 (T): H 8.953 8.953 8.753 0.200 RESID 13 (F): N 123.200 123.200 123.608 -0.408 RESID 13 (F): HA 4.028 4.028 4.177 -0.149 RESID 13 (F): C 176.029 176.029 176.967 -0.938 RESID 13 (F): CA 62.864 62.864 62.759 0.105 RESID 13 (F): CB 39.560 39.560 39.352 0.207 RESID 13 (F): H 9.284 9.284 8.989 0.295 RESID 14 (E): N 115.414 115.414 117.573 -2.159 RESID 14 (E): HA 3.794 3.794 3.984 -0.190 RESID 14 (E): C 180.081 180.081 178.969 1.112 RESID 14 (E): CA 60.619 60.619 59.555 1.064 RESID 14 (E): CB 28.852 28.852 29.084 -0.232 RESID 14 (E): H 8.973 8.973 8.843 0.130 RESID 15 (Q): N 119.276 119.276 118.650 0.626 RESID 15 (Q): HA 4.000 4.000 4.146 -0.146 RESID 15 (Q): C 177.978 177.978 178.280 -0.302 RESID 15 (Q): CA 58.835 58.835 58.402 0.433 RESID 15 (Q): CB 29.370 29.370 28.074 1.296 RESID 15 (Q): H 7.756 7.756 7.650 0.106 RESID 16 (R): N 121.336 121.336 120.799 0.537 RESID 16 (R): HA 4.270 4.270 4.329 -0.059 RESID 16 (R): C 177.416 177.416 178.883 -1.467 RESID 16 (R): CA 61.375 61.375 59.913 1.462 RESID 16 (R): CB 30.605 30.605 30.349 0.256 RESID 16 (R): H 8.645 8.645 8.072 0.573 RESID 17 (V): N 117.630 117.630 119.954 -2.324 RESID 17 (V): HA 3.857 3.857 3.587 0.270 RESID 17 (V): C 179.748 179.748 178.039 1.709 RESID 17 (V): CA 65.726 65.726 66.831 -1.105 RESID 17 (V): CB 32.194 32.194 31.546 0.648 RESID 17 (V): H 8.373 8.373 8.023 0.350 RESID 18 (E): N 120.864 120.864 119.942 0.922 RESID 18 (E): HA 4.302 4.302 3.929 0.373 RESID 18 (E): C 177.728 177.728 178.642 -0.914 RESID 18 (E): CA 58.486 58.486 59.915 -1.429 RESID 18 (E): CB 29.382 29.382 29.477 -0.095 RESID 18 (E): H 7.368 7.368 7.937 -0.569 RESID 19 (D): N 121.425 121.425 120.563 0.862 RESID 19 (D): HA 4.434 4.434 4.390 0.044 RESID 19 (D): C 179.978 179.978 178.961 1.017 RESID 19 (D): CA 57.422 57.422 57.470 -0.048 RESID 19 (D): CB 41.287 41.287 40.629 0.658 RESID 19 (D): H 8.671 8.671 8.533 0.138 RESID 20 (V): N 119.730 119.730 120.104 -0.374 RESID 20 (V): HA 3.205 3.205 3.415 -0.210 RESID 20 (V): C 176.284 176.284 177.063 -0.779 RESID 20 (V): CA 66.315 66.315 65.583 0.732 RESID 20 (V): CB 31.107 31.107 31.170 -0.063 RESID 20 (V): H 7.999 7.999 7.967 0.032 RESID 21 (R): N 121.455 121.455 119.978 1.477 RESID 21 (R): HA 3.814 3.814 3.925 -0.111 RESID 21 (R): C 180.120 180.120 178.631 1.489 RESID 21 (R): CA 59.830 59.830 58.921 0.909 RESID 21 (R): CB 29.946 29.946 29.166 0.780 RESID 21 (R): H 8.098 8.098 7.972 0.126 RESID 22 (L): N 117.826 117.826 121.657 -3.831 RESID 22 (L): HA 4.049 4.049 4.038 0.011 RESID 22 (L): C 180.115 180.115 178.454 1.661 RESID 22 (L): CA 57.790 57.790 57.968 -0.178 RESID 22 (L): CB 42.142 42.142 41.458 0.684 RESID 22 (L): H 8.207 8.207 8.322 -0.115 RESID 23 (I): N 121.450 121.450 119.530 1.920 RESID 23 (I): HA 4.013 4.013 3.715 0.298 RESID 23 (I): C 178.149 178.149 178.055 0.094 RESID 23 (I): CA 62.171 62.171 63.597 -1.426 RESID 23 (I): CB 38.106 38.106 37.099 1.007 RESID 23 (I): H 8.105 8.105 7.945 0.160 RESID 24 (R): N 121.139 121.139 118.653 2.486 RESID 24 (R): HA 3.987 3.987 4.049 -0.062 RESID 24 (R): C 178.702 178.702 179.007 -0.305 RESID 24 (R): CA 57.718 57.718 58.837 -1.119 RESID 24 (R): CB 28.769 28.769 29.677 -0.908 RESID 24 (R): H 8.601 8.601 8.164 0.437 RESID 25 (E): N 118.054 118.054 119.182 -1.128 RESID 25 (E): HA 4.026 4.026 4.140 -0.114 RESID 25 (E): C 178.492 178.492 178.120 0.372 RESID 25 (E): CA 58.780 58.780 58.390 0.390 RESID 25 (E): CB 30.001 30.001 29.481 0.520 RESID 25 (E): H 7.423 7.423 7.800 -0.377 RESID 26 (Q): N 116.350 116.350 116.982 -0.632 RESID 26 (Q): HA 3.936 3.936 4.012 -0.076 RESID 26 (Q): C 176.305 176.305 176.793 -0.488 RESID 26 (Q): CA 57.503 57.503 57.412 0.091 RESID 26 (Q): CB 30.207 30.207 29.266 0.941 RESID 26 (Q): H 7.524 7.524 7.727 -0.203 RESID 27 (H): N 116.017 116.017 118.241 -2.224 RESID 27 (H): HA 4.930 4.930 5.161 -0.231 RESID 27 (H): CA 53.054 53.054 52.688 0.366 RESID 27 (H): CB 30.747 30.747 30.719 0.028 RESID 27 (H): H 8.284 8.284 8.237 0.047 RESID 28 (P): HA 4.581 4.581 4.613 -0.032 RESID 28 (P): CA 64.919 64.919 64.237 0.682 RESID 28 (P): CB 32.455 32.455 32.066 0.389 RESID 29 (T): N 107.011 107.011 106.665 0.346 RESID 29 (T): HA 4.599 4.599 4.650 -0.051 RESID 29 (T): C 172.884 172.884 173.970 -1.086 RESID 29 (T): CA 60.810 60.810 61.328 -0.518 RESID 29 (T): CB 68.531 68.531 69.051 -0.520 RESID 29 (T): H 7.890 7.890 8.230 -0.340 RESID 30 (K): N 117.679 117.679 121.822 -4.143 RESID 30 (K): HA 4.858 4.858 5.053 -0.195 RESID 30 (K): C 174.310 174.310 175.054 -0.744 RESID 30 (K): CA 53.751 53.751 54.026 -0.276 RESID 30 (K): CB 35.804 35.804 35.889 -0.085 RESID 30 (K): H 7.441 7.441 7.778 -0.337 RESID 31 (I): N 122.849 122.849 123.657 -0.808 RESID 31 (I): HA 4.105 4.105 4.349 -0.244 RESID 31 (I): CA 54.801 54.801 58.210 -3.409 RESID 31 (I): CB 38.265 38.265 39.417 -1.152 RESID 31 (I): H 9.304 9.304 9.046 0.258 RESID 32 (P): HA 5.159 5.159 5.059 0.100 RESID 32 (P): C 174.164 174.164 176.454 -2.290 RESID 32 (P): CA 61.503 61.503 62.280 -0.777 RESID 32 (P): CB 31.145 31.145 30.568 0.577 RESID 33 (V): N 125.606 125.606 120.063 5.543 RESID 33 (V): HA 5.213 5.213 5.207 0.006 RESID 33 (V): C 173.654 173.654 174.192 -0.538 RESID 33 (V): CA 60.044 60.044 58.985 1.059 RESID 33 (V): CB 35.604 35.604 35.298 0.306 RESID 33 (V): H 9.424 9.424 8.730 0.694 RESID 34 (I): N 128.241 128.241 125.706 2.535 RESID 34 (I): HA 4.833 4.833 4.693 0.140 RESID 34 (I): C 175.605 175.605 174.974 0.631 RESID 34 (I): CA 56.765 56.765 57.946 -1.181 RESID 34 (I): CB 36.799 36.799 37.038 -0.239 RESID 34 (I): H 8.721 8.721 9.033 -0.312 RESID 35 (I): N 125.650 125.650 128.807 -3.157 RESID 35 (I): HA 4.836 4.836 4.596 0.240 RESID 35 (I): C 174.887 174.887 174.768 0.119 RESID 35 (I): CA 60.945 60.945 60.507 0.438 RESID 35 (I): CB 39.210 39.210 39.356 -0.146 RESID 35 (I): H 9.034 9.034 8.819 0.215 RESID 36 (E): N 122.657 122.657 126.873 -4.216 RESID 36 (E): HA 4.861 4.861 4.905 -0.044 RESID 36 (E): C 173.848 173.848 174.845 -0.997 RESID 36 (E): CA 53.932 53.932 54.186 -0.254 RESID 36 (E): CB 35.282 35.282 34.350 0.932 RESID 36 (E): H 8.303 8.303 8.529 -0.226 RESID 37 (R): N 123.228 123.228 127.149 -3.921 RESID 37 (R): HA 2.726 2.726 3.822 -1.096 RESID 37 (R): C 176.359 176.359 175.519 0.840 RESID 37 (R): CA 56.359 56.359 56.566 -0.207 RESID 37 (R): CB 31.341 31.341 30.607 0.734 RESID 37 (R): H 8.856 8.856 8.787 0.069 RESID 38 (Y): N 128.981 128.981 127.664 1.317 RESID 38 (Y): HA 4.352 4.352 4.345 0.007 RESID 38 (Y): C 177.316 177.316 176.644 0.672 RESID 38 (Y): CA 57.712 57.712 58.139 -0.427 RESID 38 (Y): CB 39.472 39.472 40.301 -0.829 RESID 38 (Y): H 8.628 8.628 8.315 0.313 RESID 39 (K): N 130.635 130.635 124.069 6.566 RESID 39 (K): HA 3.822 3.822 3.861 -0.039 RESID 39 (K): CA 58.887 58.887 58.172 0.715 RESID 39 (K): CB 31.771 31.771 31.895 -0.124 RESID 39 (K): H 8.594 8.594 7.666 0.928 RESID 40 (G): C 173.447 173.447 173.361 0.086 RESID 40 (G): CA 44.663 44.663 44.254 0.409 RESID 40 (G): H 5.188 5.188 6.742 -1.554 RESID 41 (E): N 122.836 122.836 120.802 2.034 RESID 41 (E): HA 4.257 4.257 4.228 0.029 RESID 41 (E): C 176.524 176.524 175.817 0.707 RESID 41 (E): CA 56.525 56.525 57.003 -0.478 RESID 41 (E): CB 30.985 30.985 29.041 1.944 RESID 41 (E): H 7.380 7.380 7.306 0.074 RESID 42 (K): N 124.040 124.040 124.570 -0.530 RESID 42 (K): HA 4.675 4.675 4.470 0.205 RESID 42 (K): C 177.538 177.538 176.707 0.831 RESID 42 (K): CA 55.840 55.840 56.532 -0.692 RESID 42 (K): CB 34.979 34.979 33.001 1.978 RESID 42 (K): H 9.034 9.034 8.470 0.564 RESID 43 (Q): N 119.259 119.259 118.738 0.521 RESID 43 (Q): HA 4.542 4.542 4.410 0.132 RESID 43 (Q): C 177.336 177.336 175.981 1.355 RESID 43 (Q): CA 57.673 57.673 56.310 1.363 RESID 43 (Q): CB 30.782 30.782 29.015 1.767 RESID 43 (Q): H 8.435 8.435 8.411 0.024 RESID 44 (L): N 120.760 120.760 123.220 -2.460 RESID 44 (L): HA 4.695 4.695 4.709 -0.014 RESID 44 (L): CA 53.245 53.245 52.002 1.243 RESID 44 (L): CB 43.596 43.596 42.199 1.397 RESID 44 (L): H 9.126 9.126 7.661 1.465 RESID 45 (P): HA 4.717 4.717 4.601 0.116 RESID 45 (P): C 175.797 175.797 176.098 -0.301 RESID 45 (P): CA 62.111 62.111 62.361 -0.250 RESID 45 (P): CB 32.592 32.592 32.230 0.362 RESID 46 (V): N 119.052 119.052 121.148 -2.096 RESID 46 (V): HA 3.867 3.867 4.585 -0.718 RESID 46 (V): C 175.640 175.640 177.122 -1.482 RESID 46 (V): CA 62.944 62.944 61.830 1.114 RESID 46 (V): CB 32.799 32.799 32.244 0.555 RESID 46 (V): H 8.543 8.543 8.330 0.213 RESID 47 (L): N 130.203 130.203 127.350 2.853 RESID 47 (L): HA 4.309 4.309 4.248 0.061 RESID 47 (L): C 176.198 176.198 177.654 -1.456 RESID 47 (L): CA 55.006 55.006 55.229 -0.223 RESID 47 (L): CB 43.832 43.832 42.658 1.174 RESID 47 (L): H 7.799 7.799 8.460 -0.661 RESID 48 (D): N 122.403 122.403 123.710 -1.307 RESID 48 (D): HA 4.263 4.263 4.513 -0.250 RESID 48 (D): C 175.294 175.294 175.650 -0.356 RESID 48 (D): CA 55.832 55.832 55.615 0.217 RESID 48 (D): CB 40.184 40.184 41.361 -1.177 RESID 48 (D): H 8.780 8.780 8.621 0.159 RESID 49 (K): N 119.569 119.569 115.989 3.580 RESID 49 (K): HA 4.585 4.585 4.455 0.130 RESID 49 (K): C 174.678 174.678 175.202 -0.524 RESID 49 (K): CA 53.652 53.652 54.788 -1.136 RESID 49 (K): CB 35.945 35.945 34.026 1.919 RESID 49 (K): H 7.280 7.280 7.530 -0.250 RESID 50 (T): N 110.862 110.862 114.200 -3.338 RESID 50 (T): HA 4.811 4.811 4.727 0.084 RESID 50 (T): C 172.425 172.425 173.957 -1.532 RESID 50 (T): CA 62.645 62.645 62.735 -0.090 RESID 50 (T): CB 71.648 71.648 70.363 1.285 RESID 50 (T): H 8.042 8.042 8.142 -0.100 RESID 51 (K): N 120.008 120.008 121.679 -1.671 RESID 51 (K): HA 4.625 4.625 4.447 0.178 RESID 51 (K): C 175.082 175.082 175.816 -0.734 RESID 51 (K): CA 54.704 54.704 56.119 -1.415 RESID 51 (K): CB 32.376 32.376 33.055 -0.679 RESID 51 (K): H 7.119 7.119 7.306 -0.187 RESID 52 (F): N 122.640 122.640 123.542 -0.902 RESID 52 (F): HA 5.337 5.337 4.729 0.608 RESID 52 (F): C 174.213 174.213 174.316 -0.103 RESID 52 (F): CA 56.611 56.611 56.660 -0.049 RESID 52 (F): CB 43.140 43.140 43.336 -0.196 RESID 52 (F): H 9.709 9.709 9.182 0.527 RESID 53 (L): N 122.157 122.157 122.418 -0.261 RESID 53 (L): HA 4.947 4.947 5.061 -0.114 RESID 53 (L): C 175.769 175.769 175.852 -0.083 RESID 53 (L): CA 52.957 52.957 53.768 -0.811 RESID 53 (L): CB 44.415 44.415 43.739 0.676 RESID 53 (L): H 8.959 8.959 8.432 0.527 RESID 54 (V): N 124.919 124.919 125.061 -0.142 RESID 54 (V): HA 4.559 4.559 4.556 0.003 RESID 54 (V): CA 59.130 59.130 58.461 0.669 RESID 54 (V): CB 34.968 34.968 33.463 1.505 RESID 54 (V): H 8.922 8.922 8.774 0.148 RESID 55 (P): HA 4.441 4.441 4.735 -0.294 RESID 55 (P): C 176.594 176.594 177.822 -1.228 RESID 55 (P): CA 64.315 64.315 62.077 2.239 RESID 55 (P): CB 32.665 32.665 31.453 1.212 RESID 56 (D): N 120.522 120.522 122.540 -2.018 RESID 56 (D): HA 3.862 3.862 4.257 -0.395 RESID 56 (D): C 175.809 175.809 176.412 -0.603 RESID 56 (D): CA 56.749 56.749 56.085 0.664 RESID 56 (D): CB 40.510 40.510 40.479 0.031 RESID 56 (D): H 8.347 8.347 8.637 -0.290 RESID 57 (H): N 113.482 113.482 113.372 0.110 RESID 57 (H): HA 4.720 4.720 4.814 -0.094 RESID 57 (H): C 176.507 176.507 175.439 1.068 RESID 57 (H): CA 55.589 55.589 55.394 0.195 RESID 57 (H): CB 30.643 30.643 29.981 0.662 RESID 57 (H): H 7.557 7.557 7.579 -0.022 RESID 58 (V): N 123.279 123.279 121.492 1.787 RESID 58 (V): HA 3.836 3.836 4.172 -0.336 RESID 58 (V): C 175.019 175.019 174.280 0.739 RESID 58 (V): CA 62.823 62.823 59.893 2.930 RESID 58 (V): CB 32.310 32.310 34.587 -2.277 RESID 58 (V): H 7.345 7.345 7.548 -0.203 RESID 59 (N): N 123.781 123.781 121.401 2.380 RESID 59 (N): HA 5.126 5.126 5.055 0.071 RESID 59 (N): C 176.558 176.558 176.311 0.247 RESID 59 (N): CA 51.485 51.485 52.051 -0.566 RESID 59 (N): CB 40.107 40.107 40.356 -0.249 RESID 59 (N): H 8.735 8.735 8.280 0.455 RESID 60 (M): N 117.453 117.453 119.043 -1.590 RESID 60 (M): HA 4.395 4.395 4.028 0.367 RESID 60 (M): C 178.144 178.144 178.177 -0.033 RESID 60 (M): CA 57.097 57.097 59.763 -2.666 RESID 60 (M): CB 30.140 30.140 32.173 -2.033 RESID 60 (M): H 8.227 8.227 8.632 -0.405 RESID 61 (S): N 114.216 114.216 116.210 -1.994 RESID 61 (S): HA 4.111 4.111 4.043 0.068 RESID 61 (S): C 177.335 177.335 176.889 0.446 RESID 61 (S): CA 61.590 61.590 61.769 -0.179 RESID 61 (S): CB 62.402 62.402 62.608 -0.206 RESID 61 (S): H 8.464 8.464 8.416 0.048 RESID 62 (E): N 123.004 123.004 121.006 1.998 RESID 62 (E): HA 4.047 4.047 4.135 -0.088 RESID 62 (E): C 178.686 178.686 178.766 -0.080 RESID 62 (E): CA 58.625 58.625 58.755 -0.130 RESID 62 (E): CB 29.654 29.654 29.415 0.239 RESID 62 (E): H 7.994 7.994 7.627 0.367 RESID 63 (L): N 120.818 120.818 121.987 -1.169 RESID 63 (L): HA 3.965 3.965 3.998 -0.033 RESID 63 (L): C 178.046 178.046 178.600 -0.554 RESID 63 (L): CA 57.920 57.920 58.053 -0.133 RESID 63 (L): CB 41.624 41.624 41.331 0.293 RESID 63 (L): H 8.130 8.130 7.783 0.347 RESID 64 (I): N 118.528 118.528 119.487 -0.959 RESID 64 (I): HA 3.369 3.369 3.454 -0.085 RESID 64 (I): C 177.127 177.127 177.913 -0.786 RESID 64 (I): CA 66.678 66.678 66.026 0.652 RESID 64 (I): CB 38.444 38.444 37.418 1.026 RESID 64 (I): H 8.488 8.488 8.546 -0.058 RESID 65 (K): N 118.336 118.336 120.526 -2.190 RESID 65 (K): HA 3.701 3.701 3.961 -0.260 RESID 65 (K): C 179.291 179.291 179.181 0.110 RESID 65 (K): CA 60.440 60.440 59.947 0.493 RESID 65 (K): CB 32.371 32.371 32.340 0.031 RESID 65 (K): H 7.347 7.347 7.766 -0.419 RESID 66 (I): N 120.171 120.171 120.271 -0.100 RESID 66 (I): HA 3.578 3.578 3.665 -0.087 RESID 66 (I): C 178.873 178.873 178.173 0.700 RESID 66 (I): CA 65.160 65.160 65.525 -0.365 RESID 66 (I): CB 38.633 38.633 37.991 0.642 RESID 66 (I): H 7.901 7.901 8.251 -0.350 RESID 67 (I): N 121.185 121.185 120.392 0.793 RESID 67 (I): HA 3.446 3.446 3.562 -0.116 RESID 67 (I): C 177.150 177.150 177.928 -0.778 RESID 67 (I): CA 62.806 62.806 64.548 -1.742 RESID 67 (I): CB 34.995 34.995 37.321 -2.326 RESID 67 (I): H 8.290 8.290 8.245 0.045 RESID 68 (R): N 119.173 119.173 118.949 0.224 RESID 68 (R): HA 2.931 2.931 3.802 -0.871 RESID 68 (R): C 178.496 178.496 178.692 -0.196 RESID 68 (R): CA 60.636 60.636 59.711 0.925 RESID 68 (R): CB 30.440 30.440 29.722 0.718 RESID 68 (R): H 8.438 8.438 8.432 0.006 RESID 69 (R): N 116.511 116.511 120.279 -3.768 RESID 69 (R): HA 4.134 4.134 4.006 0.128 RESID 69 (R): C 180.262 180.262 179.097 1.165 RESID 69 (R): CA 58.707 58.707 59.584 -0.877 RESID 69 (R): CB 29.953 29.953 30.099 -0.146 RESID 69 (R): H 7.497 7.497 8.337 -0.840 RESID 70 (R): N 123.297 123.297 119.639 3.658 RESID 70 (R): HA 4.016 4.016 4.090 -0.074 RESID 70 (R): C 178.700 178.700 178.292 0.408 RESID 70 (R): CA 59.460 59.460 58.704 0.756 RESID 70 (R): CB 30.312 30.312 29.606 0.706 RESID 70 (R): H 8.075 8.075 7.881 0.194 RESID 71 (L): N 116.829 116.829 118.811 -1.982 RESID 71 (L): HA 4.065 4.065 4.251 -0.186 RESID 71 (L): C 174.956 174.956 175.883 -0.927 RESID 71 (L): CA 55.126 55.126 55.054 0.072 RESID 71 (L): CB 43.246 43.246 42.399 0.847 RESID 71 (L): H 7.719 7.719 7.905 -0.186 RESID 72 (Q): N 114.991 114.991 114.805 0.186 RESID 72 (Q): HA 3.836 3.836 3.937 -0.101 RESID 72 (Q): C 175.683 175.683 175.325 0.358 RESID 72 (Q): CA 56.325 56.325 56.387 -0.062 RESID 72 (Q): CB 26.004 26.004 25.686 0.319 RESID 72 (Q): H 7.744 7.744 7.506 0.238 RESID 73 (L): N 115.045 115.045 119.493 -4.448 RESID 73 (L): HA 4.236 4.236 4.044 0.192 RESID 73 (L): C 178.762 178.762 177.129 1.633 RESID 73 (L): CA 54.386 54.386 55.354 -0.968 RESID 73 (L): CB 42.091 42.091 42.004 0.087 RESID 73 (L): H 7.500 7.500 7.977 -0.477 RESID 74 (N): N 121.700 121.700 122.355 -0.655 RESID 74 (N): HA 4.690 4.690 4.560 0.130 RESID 74 (N): C 176.617 176.617 175.741 0.876 RESID 74 (N): CA 52.685 52.685 53.600 -0.915 RESID 74 (N): CB 39.598 39.598 39.682 -0.084 RESID 74 (N): H 9.045 9.045 8.557 0.488 RESID 75 (A): N 123.952 123.952 121.338 2.614 RESID 75 (A): HA 3.964 3.964 4.323 -0.359 RESID 75 (A): C 178.131 178.131 177.599 0.532 RESID 75 (A): CA 54.868 54.868 53.525 1.343 RESID 75 (A): CB 18.718 18.718 19.719 -1.001 RESID 75 (A): H 8.784 8.784 8.419 0.365 RESID 76 (N): N 112.295 112.295 116.018 -3.723 RESID 76 (N): HA 4.580 4.580 4.553 0.027 RESID 76 (N): C 175.448 175.448 175.524 -0.076 RESID 76 (N): CA 53.214 53.214 53.970 -0.756 RESID 76 (N): CB 38.320 38.320 38.758 -0.438 RESID 76 (N): H 8.391 8.391 8.262 0.129 RESID 77 (Q): N 120.577 120.577 118.374 2.203 RESID 77 (Q): HA 4.273 4.273 4.619 -0.346 RESID 77 (Q): C 175.045 175.045 174.124 0.921 RESID 77 (Q): CA 55.805 55.805 54.813 0.992 RESID 77 (Q): CB 30.157 30.157 30.395 -0.239 RESID 77 (Q): H 7.552 7.552 7.464 0.088 RESID 78 (A): N 130.670 130.670 123.659 7.011 RESID 78 (A): HA 4.171 4.171 4.619 -0.448 RESID 78 (A): C 176.512 176.512 175.276 1.236 RESID 78 (A): CA 52.842 52.842 51.166 1.677 RESID 78 (A): CB 20.060 20.060 21.647 -1.587 RESID 78 (A): H 8.799 8.799 8.801 -0.002 RESID 79 (F): N 119.325 119.325 117.385 1.940 RESID 79 (F): HA 4.434 4.434 5.498 -1.064 RESID 79 (F): C 171.726 171.726 172.844 -1.118 RESID 79 (F): CA 59.145 59.145 54.219 4.926 RESID 79 (F): CB 42.171 42.171 41.879 0.292 RESID 79 (F): H 7.664 7.664 8.311 -0.647 RESID 80 (F): N 126.314 126.314 118.020 8.294 RESID 80 (F): HA 4.392 4.392 4.838 -0.446 RESID 80 (F): C 177.169 177.169 173.278 3.891 RESID 80 (F): CA 56.653 56.653 56.327 0.326 RESID 80 (F): CB 41.933 41.933 42.847 -0.914 RESID 80 (F): H 8.508 8.508 9.137 -0.629 RESID 81 (L): N 121.426 121.426 121.898 -0.472 RESID 81 (L): HA 4.851 4.851 4.876 -0.025 RESID 81 (L): C 174.488 174.488 175.046 -0.558 RESID 81 (L): CA 53.197 53.197 53.707 -0.510 RESID 81 (L): CB 45.100 45.100 44.246 0.854 RESID 81 (L): H 8.229 8.229 8.665 -0.436 RESID 82 (L): N 125.155 125.155 128.938 -3.783 RESID 82 (L): HA 4.833 4.833 4.588 0.245 RESID 82 (L): C 177.166 177.166 175.338 1.828 RESID 82 (L): CA 54.197 54.197 54.231 -0.034 RESID 82 (L): CB 43.442 43.442 43.541 -0.099 RESID 82 (L): H 9.400 9.400 9.293 0.107 RESID 83 (V): N 123.886 123.886 124.374 -0.488 RESID 83 (V): HA 4.379 4.379 4.205 0.174 RESID 83 (V): C 175.810 175.810 176.784 -0.974 RESID 83 (V): CA 61.677 61.677 62.332 -0.655 RESID 83 (V): CB 33.758 33.758 31.445 2.313 RESID 83 (V): H 8.721 8.721 8.734 -0.013 RESID 84 (N): N 126.474 126.474 126.713 -0.239 RESID 84 (N): HA 4.396 4.396 4.578 -0.182 RESID 84 (N): C 175.164 175.164 174.922 0.242 RESID 84 (N): CA 54.738 54.738 54.923 -0.185 RESID 84 (N): CB 37.950 37.950 37.877 0.073 RESID 84 (N): H 9.707 9.707 9.621 0.086 RESID 85 (G): N 101.296 101.296 103.976 -2.680 RESID 85 (G): C 173.680 173.680 173.070 0.610 RESID 85 (G): CA 45.603 45.603 44.675 0.929 RESID 85 (G): H 8.644 8.644 8.209 0.435 RESID 86 (H): N 117.238 117.238 119.244 -2.006 RESID 86 (H): HA 5.017 5.017 4.644 0.373 RESID 86 (H): C 173.841 173.841 173.852 -0.011 RESID 86 (H): CA 53.796 53.796 54.296 -0.500 RESID 86 (H): CB 31.280 31.280 31.883 -0.603 RESID 86 (H): H 7.918 7.918 8.250 -0.332 RESID 87 (S): N 118.179 118.179 119.499 -1.320 RESID 87 (S): HA 4.699 4.699 4.654 0.045 RESID 87 (S): C 175.904 175.904 174.598 1.306 RESID 87 (S): CA 58.271 58.271 57.818 0.453 RESID 87 (S): CB 63.735 63.735 62.451 1.284 RESID 87 (S): H 8.977 8.977 8.683 0.294 RESID 88 (M): N 125.472 125.472 121.083 4.389 RESID 88 (M): HA 4.830 4.830 4.676 0.154 RESID 88 (M): C 176.419 176.419 176.232 0.187 RESID 88 (M): CA 54.899 54.899 55.151 -0.252 RESID 88 (M): CB 33.336 33.336 33.722 -0.386 RESID 88 (M): H 9.184 9.184 7.826 1.358 RESID 89 (V): N 120.747 120.747 122.209 -1.462 RESID 89 (V): HA 4.232 4.232 4.091 0.141 RESID 89 (V): C 175.958 175.958 175.049 0.909 RESID 89 (V): CA 63.154 63.154 62.078 1.076 RESID 89 (V): CB 31.878 31.878 32.626 -0.748 RESID 89 (V): H 8.233 8.233 7.757 0.476 RESID 90 (S): N 117.362 117.362 121.490 -4.128 RESID 90 (S): HA 4.590 4.590 4.698 -0.108 RESID 90 (S): C 175.741 175.741 176.166 -0.425 RESID 90 (S): CA 57.717 57.717 57.392 0.326 RESID 90 (S): CB 63.223 63.223 64.241 -1.018 RESID 90 (S): H 8.482 8.482 8.368 0.114 RESID 91 (V): N 120.466 120.466 122.159 -1.693 RESID 91 (V): HA 4.047 4.047 3.707 0.340 RESID 91 (V): C 176.329 176.329 176.738 -0.409 RESID 91 (V): CA 63.492 63.492 65.199 -1.707 RESID 91 (V): CB 32.568 32.568 31.677 0.891 RESID 91 (V): H 8.188 8.188 8.700 -0.512 RESID 92 (S): N 116.398 116.398 114.547 1.851 RESID 92 (S): HA 4.636 4.636 4.386 0.250 RESID 92 (S): C 174.159 174.159 174.953 -0.794 RESID 92 (S): CA 57.805 57.805 59.432 -1.627 RESID 92 (S): CB 63.046 63.046 63.123 -0.077 RESID 92 (S): H 8.370 8.370 8.230 0.140 RESID 93 (T): N 119.211 119.211 121.118 -1.907 RESID 93 (T): HA 4.484 4.484 4.526 -0.042 RESID 93 (T): CA 60.884 60.884 61.545 -0.662 RESID 93 (T): CB 70.609 70.609 68.940 1.669 RESID 93 (T): H 7.416 7.416 7.487 -0.071 RESID 94 (P): HA 4.440 4.440 4.705 -0.266 RESID 94 (P): C 178.775 178.775 177.392 1.383 RESID 94 (P): CA 62.943 62.943 62.475 0.468 RESID 94 (P): CB 32.649 32.649 32.416 0.233 RESID 95 (I): N 124.174 124.174 125.017 -0.843 RESID 95 (I): HA 3.949 3.949 3.847 0.102 RESID 95 (I): C 176.498 176.498 176.872 -0.374 RESID 95 (I): CA 63.904 63.904 62.832 1.072 RESID 95 (I): CB 38.182 38.182 37.957 0.225 RESID 95 (I): H 9.305 9.305 8.078 1.227 RESID 96 (S): N 116.920 116.920 116.457 0.463 RESID 96 (S): HA 4.029 4.029 4.071 -0.042 RESID 96 (S): C 176.574 176.574 176.034 0.540 RESID 96 (S): CA 61.356 61.356 62.886 -1.530 RESID 96 (S): CB 61.723 61.723 62.877 -1.153 RESID 96 (S): H 8.335 8.335 8.603 -0.268 RESID 97 (E): N 123.255 123.255 121.378 1.877 RESID 97 (E): HA 4.278 4.278 4.162 0.116 RESID 97 (E): C 179.716 179.716 179.049 0.667 RESID 97 (E): CA 58.792 58.792 58.968 -0.176 RESID 97 (E): CB 29.562 29.562 29.164 0.398 RESID 97 (E): H 7.376 7.376 7.902 -0.526 RESID 98 (V): N 121.137 121.137 120.422 0.715 RESID 98 (V): HA 3.802 3.802 3.688 0.114 RESID 98 (V): C 177.637 177.637 177.963 -0.326 RESID 98 (V): CA 65.824 65.824 66.479 -0.655 RESID 98 (V): CB 32.154 32.154 31.004 1.150 RESID 98 (V): H 7.387 7.387 7.901 -0.514 RESID 99 (Y): N 118.927 118.927 121.642 -2.715 RESID 99 (Y): HA 3.990 3.990 4.006 -0.016 RESID 99 (Y): C 176.081 176.081 177.278 -1.197 RESID 99 (Y): CA 62.223 62.223 62.089 0.134 RESID 99 (Y): CB 38.982 38.982 38.641 0.341 RESID 99 (Y): H 9.048 9.048 8.495 0.553 RESID 100 (E): N 113.894 113.894 116.595 -2.701 RESID 100 (E): HA 3.846 3.846 3.899 -0.053 RESID 100 (E): C 177.989 177.989 178.619 -0.630 RESID 100 (E): CA 59.087 59.087 58.541 0.546 RESID 100 (E): CB 29.382 29.382 29.254 0.128 RESID 100 (E): H 7.422 7.422 8.181 -0.759 RESID 101 (S): N 108.991 108.991 114.737 -5.746 RESID 101 (S): HA 4.524 4.524 4.350 0.174 RESID 101 (S): C 176.628 176.628 175.462 1.166 RESID 101 (S): CA 60.349 60.349 60.392 -0.043 RESID 101 (S): CB 64.741 64.741 63.900 0.841 RESID 101 (S): H 7.424 7.424 7.804 -0.380 RESID 102 (E): N 116.533 116.533 119.426 -2.893 RESID 102 (E): HA 4.744 4.744 4.517 0.227 RESID 102 (E): C 176.774 176.774 175.607 1.167 RESID 102 (E): CA 55.581 55.581 55.593 -0.012 RESID 102 (E): CB 30.697 30.697 30.944 -0.247 RESID 102 (E): H 8.487 8.487 7.708 0.779 RESID 103 (K): N 118.370 118.370 120.676 -2.306 RESID 103 (K): HA 4.178 4.178 3.795 0.383 RESID 103 (K): C 175.018 175.018 176.603 -1.585 RESID 103 (K): CA 57.329 57.329 57.538 -0.209 RESID 103 (K): CB 32.186 32.186 32.181 0.005 RESID 103 (K): H 7.831 7.831 7.599 0.232 RESID 104 (D): N 123.500 123.500 126.148 -2.648 RESID 104 (D): HA 4.755 4.755 4.728 0.027 RESID 104 (D): C 177.383 177.383 177.482 -0.099 RESID 104 (D): CA 53.846 53.846 53.594 0.251 RESID 104 (D): CB 43.411 43.411 42.113 1.298 RESID 104 (D): H 9.041 9.041 8.076 0.965 RESID 105 (E): N 125.448 125.448 120.933 4.515 RESID 105 (E): HA 4.180 4.180 4.077 0.103 RESID 105 (E): C 177.519 177.519 176.757 0.762 RESID 105 (E): CA 59.529 59.529 58.816 0.713 RESID 105 (E): CB 30.044 30.044 29.815 0.229 RESID 105 (E): H 8.906 8.906 8.824 0.082 RESID 106 (D): N 118.824 118.824 116.550 2.274 RESID 106 (D): HA 4.179 4.179 4.484 -0.305 RESID 106 (D): C 176.223 176.223 177.052 -0.829 RESID 106 (D): CA 54.756 54.756 54.662 0.094 RESID 106 (D): CB 39.999 39.999 41.025 -1.026 RESID 106 (D): H 10.036 10.036 8.362 1.674 RESID 107 (G): N 105.866 105.866 105.986 -0.120 RESID 107 (G): C 175.136 175.136 173.677 1.459 RESID 107 (G): CA 45.222 45.222 45.194 0.028 RESID 107 (G): H 8.001 8.001 7.594 0.407 RESID 108 (F): N 123.820 123.820 120.066 3.754 RESID 108 (F): HA 4.662 4.662 5.050 -0.388 RESID 108 (F): C 174.899 174.899 174.756 0.143 RESID 108 (F): CA 60.238 60.238 57.742 2.496 RESID 108 (F): CB 40.365 40.365 41.190 -0.825 RESID 108 (F): H 9.912 9.912 7.819 2.094 RESID 109 (L): N 120.130 120.130 123.124 -2.994 RESID 109 (L): HA 5.030 5.030 4.919 0.111 RESID 109 (L): C 173.916 173.916 174.856 -0.940 RESID 109 (L): CA 53.424 53.424 54.062 -0.638 RESID 109 (L): CB 45.203 45.203 43.310 1.893 RESID 109 (L): H 7.997 7.997 8.843 -0.846 RESID 110 (Y): N 126.579 126.579 128.868 -2.289 RESID 110 (Y): HA 5.003 5.003 4.901 0.102 RESID 110 (Y): C 176.671 176.671 175.310 1.361 RESID 110 (Y): CA 59.058 59.058 58.338 0.720 RESID 110 (Y): CB 39.556 39.556 39.427 0.129 RESID 110 (Y): H 9.377 9.377 8.378 0.999 RESID 111 (M): N 119.240 119.240 120.863 -1.623 RESID 111 (M): HA 5.486 5.486 5.474 0.012 RESID 111 (M): C 175.695 175.695 174.254 1.441 RESID 111 (M): CA 54.124 54.124 54.215 -0.091 RESID 111 (M): CB 36.960 36.960 36.928 0.032 RESID 111 (M): H 9.658 9.658 9.151 0.507 RESID 112 (V): N 119.865 119.865 115.905 3.960 RESID 112 (V): HA 5.963 5.963 5.465 0.498 RESID 112 (V): C 175.058 175.058 174.220 0.838 RESID 112 (V): CA 58.911 58.911 60.098 -1.187 RESID 112 (V): CB 36.051 36.051 35.416 0.635 RESID 112 (V): H 8.794 8.794 8.992 -0.198 RESID 113 (Y): N 119.664 119.664 121.841 -2.177 RESID 113 (Y): HA 6.118 6.118 5.662 0.456 RESID 113 (Y): C 173.375 173.375 173.784 -0.409 RESID 113 (Y): CA 54.153 54.153 54.336 -0.183 RESID 113 (Y): CB 43.312 43.312 41.457 1.855 RESID 113 (Y): H 8.315 8.315 8.614 -0.299 RESID 114 (A): N 119.763 119.763 122.164 -2.401 RESID 114 (A): HA 4.800 4.800 4.756 0.044 RESID 114 (A): C 176.216 176.216 174.865 1.351 RESID 114 (A): CA 51.132 51.132 52.015 -0.883 RESID 114 (A): CB 24.596 24.596 22.332 2.264 RESID 114 (A): H 8.465 8.465 8.675 -0.210 RESID 115 (S): N 114.763 114.763 116.074 -1.311 RESID 115 (S): HA 4.496 4.496 5.001 -0.505 RESID 115 (S): C 172.671 172.671 173.552 -0.881 RESID 115 (S): CA 58.651 58.651 57.400 1.251 RESID 115 (S): CB 63.526 63.526 61.814 1.712 RESID 115 (S): H 9.915 9.915 8.738 1.177 RESID 116 (Q): N 116.611 116.611 123.575 -6.964 RESID 116 (Q): HA 4.484 4.484 4.507 -0.023 RESID 116 (Q): C 172.733 172.733 173.765 -1.032 RESID 116 (Q): CA 53.926 53.926 55.702 -1.776 RESID 116 (Q): CB 32.358 32.358 30.204 2.154 RESID 116 (Q): H 7.219 7.219 8.016 -0.797 RESID 117 (E): N 117.623 117.623 120.953 -3.330 RESID 117 (E): HA 3.287 3.287 2.993 0.294 RESID 117 (E): C 175.168 175.168 175.728 -0.560 RESID 117 (E): CA 56.882 56.882 56.747 0.135 RESID 117 (E): CB 30.522 30.522 29.682 0.840 RESID 117 (E): H 7.882 7.882 8.707 -0.825 RESID 118 (T): N 109.820 109.820 111.262 -1.442 RESID 118 (T): HA 4.066 4.066 4.389 -0.323 RESID 118 (T): C 172.355 172.355 174.161 -1.806 RESID 118 (T): CA 60.029 60.029 60.040 -0.011 RESID 118 (T): CB 70.480 70.480 69.480 1.000 RESID 118 (T): H 6.992 6.992 7.375 -0.383 N HA C CA CB H RESID 3 (M): -0.723 -0.268 0.868 0.643 -2.910 0.053 RESID 4 (G): -0.209 ----- 0.323 0.524 ----- -0.058 RESID 5 (K): -6.245 0.213 0.786 0.451 2.625 -0.097 RESID 6 (T): -6.583 0.075 -0.016 -1.018 0.006 0.528 RESID 7 (F): 0.547 -0.106 0.796 1.905 0.811 1.243 RESID 8 (K): -3.832 0.484 -2.647 1.438 2.226 1.362 RESID 9 (Q): -4.017 0.074 -0.432 -1.558 0.973 -0.100 RESID 10 (R): 1.402 0.054 2.193 -0.036 0.953 0.122 RESID 11 (R): 1.092 -0.026 ----- -0.329 1.807 -0.470 RESID 12 (T): -3.121 0.066 -0.935 -0.967 0.943 0.200 RESID 13 (F): -0.408 -0.149 -0.938 0.105 0.207 0.295 RESID 14 (E): -2.159 -0.190 1.112 1.064 -0.232 0.130 RESID 15 (Q): 0.626 -0.146 -0.302 0.433 1.296 0.106 RESID 16 (R): 0.537 -0.059 -1.467 1.462 0.256 0.573 RESID 17 (V): -2.324 0.270 1.709 -1.105 0.648 0.350 RESID 18 (E): 0.922 0.373 -0.914 -1.429 -0.095 -0.569 RESID 19 (D): 0.862 0.044 1.017 -0.048 0.658 0.138 RESID 20 (V): -0.374 -0.210 -0.779 0.732 -0.063 0.032 RESID 21 (R): 1.477 -0.111 1.489 0.909 0.780 0.126 RESID 22 (L): -3.831 0.011 1.661 -0.178 0.684 -0.115 RESID 23 (I): 1.920 0.298 0.094 -1.426 1.007 0.160 RESID 24 (R): 2.486 -0.062 -0.305 -1.119 -0.908 0.437 RESID 25 (E): -1.128 -0.114 0.372 0.390 0.520 -0.377 RESID 26 (Q): -0.632 -0.076 -0.488 0.091 0.941 -0.203 RESID 27 (H): -2.224 -0.231 ----- 0.366 0.028 0.047 RESID 28 (P): ----- -0.032 ----- 0.682 0.389 ----- RESID 29 (T): 0.346 -0.051 -1.086 -0.518 -0.520 -0.340 RESID 30 (K): -4.143 -0.195 -0.744 -0.276 -0.085 -0.337 RESID 31 (I): -0.808 -0.244 ----- -3.409 -1.152 0.258 RESID 32 (P): ----- 0.100 -2.290 -0.777 0.577 ----- RESID 33 (V): 5.543 0.006 -0.538 1.059 0.306 0.694 RESID 34 (I): 2.535 0.140 0.631 -1.181 -0.239 -0.312 RESID 35 (I): -3.157 0.240 0.119 0.438 -0.146 0.215 RESID 36 (E): -4.216 -0.044 -0.997 -0.254 0.932 -0.226 RESID 37 (R): -3.921 -1.096 0.840 -0.207 0.734 0.069 RESID 38 (Y): 1.317 0.007 0.672 -0.427 -0.829 0.313 RESID 39 (K): 6.566 -0.039 ----- 0.715 -0.124 0.928 RESID 40 (G): ----- ----- 0.086 0.409 ----- -1.554 RESID 41 (E): 2.034 0.029 0.707 -0.478 1.944 0.074 RESID 42 (K): -0.530 0.205 0.831 -0.692 1.978 0.564 RESID 43 (Q): 0.521 0.132 1.355 1.363 1.767 0.024 RESID 44 (L): -2.460 -0.014 ----- 1.243 1.397 1.465 RESID 45 (P): ----- 0.116 -0.301 -0.250 0.362 ----- RESID 46 (V): -2.096 -0.718 -1.482 1.114 0.555 0.213 RESID 47 (L): 2.853 0.061 -1.456 -0.223 1.174 -0.661 RESID 48 (D): -1.307 -0.250 -0.356 0.217 -1.177 0.159 RESID 49 (K): 3.580 0.130 -0.524 -1.136 1.919 -0.250 RESID 50 (T): -3.338 0.084 -1.532 -0.090 1.285 -0.100 RESID 51 (K): -1.671 0.178 -0.734 -1.415 -0.679 -0.187 RESID 52 (F): -0.902 0.608 -0.103 -0.049 -0.196 0.527 RESID 53 (L): -0.261 -0.114 -0.083 -0.811 0.676 0.527 RESID 54 (V): -0.142 0.003 ----- 0.669 1.505 0.148 RESID 55 (P): ----- -0.294 -1.228 2.239 1.212 ----- RESID 56 (D): -2.018 -0.395 -0.603 0.664 0.031 -0.290 RESID 57 (H): 0.110 -0.094 1.068 0.195 0.662 -0.022 RESID 58 (V): 1.787 -0.336 0.739 2.930 -2.277 -0.203 RESID 59 (N): 2.380 0.071 0.247 -0.566 -0.249 0.455 RESID 60 (M): -1.590 0.367 -0.033 -2.666 -2.033 -0.405 RESID 61 (S): -1.994 0.068 0.446 -0.179 -0.206 0.048 RESID 62 (E): 1.998 -0.088 -0.080 -0.130 0.239 0.367 RESID 63 (L): -1.169 -0.033 -0.554 -0.133 0.293 0.347 RESID 64 (I): -0.959 -0.085 -0.786 0.652 1.026 -0.058 RESID 65 (K): -2.190 -0.260 0.110 0.493 0.031 -0.419 RESID 66 (I): -0.100 -0.087 0.700 -0.365 0.642 -0.350 RESID 67 (I): 0.793 -0.116 -0.778 -1.742 -2.326 0.045 RESID 68 (R): 0.224 -0.871 -0.196 0.925 0.718 0.006 RESID 69 (R): -3.768 0.128 1.165 -0.877 -0.146 -0.840 RESID 70 (R): 3.658 -0.074 0.408 0.756 0.706 0.194 RESID 71 (L): -1.982 -0.186 -0.927 0.072 0.847 -0.186 RESID 72 (Q): 0.186 -0.101 0.358 -0.062 0.319 0.238 RESID 73 (L): -4.448 0.192 1.633 -0.968 0.087 -0.477 RESID 74 (N): -0.655 0.130 0.876 -0.915 -0.084 0.488 RESID 75 (A): 2.614 -0.359 0.532 1.343 -1.001 0.365 RESID 76 (N): -3.723 0.027 -0.076 -0.756 -0.438 0.129 RESID 77 (Q): 2.203 -0.346 0.921 0.992 -0.239 0.088 RESID 78 (A): 7.011 -0.448 1.236 1.677 -1.587 -0.002 RESID 79 (F): 1.940 -1.064 -1.118 4.926 0.292 -0.647 RESID 80 (F): 8.294 -0.446 3.891 0.326 -0.914 -0.629 RESID 81 (L): -0.472 -0.025 -0.558 -0.510 0.854 -0.436 RESID 82 (L): -3.783 0.245 1.828 -0.034 -0.099 0.107 RESID 83 (V): -0.488 0.174 -0.974 -0.655 2.313 -0.013 RESID 84 (N): -0.239 -0.182 0.242 -0.185 0.073 0.086 RESID 85 (G): -2.680 ----- 0.610 0.929 ----- 0.435 RESID 86 (H): -2.006 0.373 -0.011 -0.500 -0.603 -0.332 RESID 87 (S): -1.320 0.045 1.306 0.453 1.284 0.294 RESID 88 (M): 4.389 0.154 0.187 -0.252 -0.386 1.358 RESID 89 (V): -1.462 0.141 0.909 1.076 -0.748 0.476 RESID 90 (S): -4.128 -0.108 -0.425 0.326 -1.018 0.114 RESID 91 (V): -1.693 0.340 -0.409 -1.707 0.891 -0.512 RESID 92 (S): 1.851 0.250 -0.794 -1.627 -0.077 0.140 RESID 93 (T): -1.907 -0.042 ----- -0.662 1.669 -0.071 RESID 94 (P): ----- -0.266 1.383 0.468 0.233 ----- RESID 95 (I): -0.843 0.102 -0.374 1.072 0.225 1.227 RESID 96 (S): 0.463 -0.042 0.540 -1.530 -1.153 -0.268 RESID 97 (E): 1.877 0.116 0.667 -0.176 0.398 -0.526 RESID 98 (V): 0.715 0.114 -0.326 -0.655 1.150 -0.514 RESID 99 (Y): -2.715 -0.016 -1.197 0.134 0.341 0.553 RESID 100 (E): -2.701 -0.053 -0.630 0.546 0.128 -0.759 RESID 101 (S): -5.746 0.174 1.166 -0.043 0.841 -0.380 RESID 102 (E): -2.893 0.227 1.167 -0.012 -0.247 0.779 RESID 103 (K): -2.306 0.383 -1.585 -0.209 0.005 0.232 RESID 104 (D): -2.648 0.027 -0.099 0.251 1.298 0.965 RESID 105 (E): 4.515 0.103 0.762 0.713 0.229 0.082 RESID 106 (D): 2.274 -0.305 -0.829 0.094 -1.026 1.674 RESID 107 (G): -0.120 ----- 1.459 0.028 ----- 0.407 RESID 108 (F): 3.754 -0.388 0.143 2.496 -0.825 2.094 RESID 109 (L): -2.994 0.111 -0.940 -0.638 1.893 -0.846 RESID 110 (Y): -2.289 0.102 1.361 0.720 0.129 0.999 RESID 111 (M): -1.623 0.012 1.441 -0.091 0.032 0.507 RESID 112 (V): 3.960 0.498 0.838 -1.187 0.635 -0.198 RESID 113 (Y): -2.177 0.456 -0.409 -0.183 1.855 -0.299 RESID 114 (A): -2.401 0.044 1.351 -0.883 2.264 -0.210 RESID 115 (S): -1.311 -0.505 -0.881 1.251 1.712 1.177 RESID 116 (Q): -6.964 -0.023 -1.032 -1.776 2.154 -0.797 RESID 117 (E): -3.330 0.294 -0.560 0.135 0.840 -0.825 RESID 118 (T): -1.442 -0.323 -1.806 -0.011 1.000 -0.383 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 110 Average Difference: 0.563 +/- 2.808 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 121 Average Difference: 0.026 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 109 Average Difference: -0.083 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 117 Average Difference: -0.040 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 113 Average Difference: -0.336 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 111 Average Difference: -0.096 +/- 0.570 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.143 -0.807 RESID 2 (A): C 177.974 177.974 176.488 1.486 RESID 2 (A): CA 52.785 52.785 51.560 1.225 RESID 2 (A): CB 19.444 19.444 20.473 -1.029 RESID 3 (M): N 119.311 119.311 122.035 -2.724 RESID 3 (M): HA 4.451 4.451 4.766 -0.315 RESID 3 (M): C 176.913 176.913 176.421 0.492 RESID 3 (M): CA 55.679 55.679 54.742 0.937 RESID 3 (M): CB 32.590 32.590 35.620 -3.030 RESID 3 (M): H 8.638 8.638 8.669 -0.031 RESID 4 (G): N 110.281 110.281 110.226 0.055 RESID 4 (G): C 174.180 174.180 173.992 0.188 RESID 4 (G): CA 45.495 45.495 45.219 0.276 RESID 4 (G): H 8.552 8.552 8.552 0.000 RESID 5 (K): N 120.818 120.818 126.193 -5.375 RESID 5 (K): HA 4.509 4.509 4.298 0.211 RESID 5 (K): C 177.605 177.605 176.648 0.957 RESID 5 (K): CA 56.134 56.134 55.748 0.386 RESID 5 (K): CB 34.813 34.813 32.693 2.120 RESID 5 (K): H 8.133 8.133 8.181 -0.048 RESID 6 (T): N 114.781 114.781 117.093 -2.312 RESID 6 (T): HA 4.421 4.421 4.420 0.001 RESID 6 (T): C 175.524 175.524 175.631 -0.107 RESID 6 (T): CA 61.127 61.127 60.616 0.511 RESID 6 (T): CB 69.926 69.926 70.488 -0.562 RESID 6 (T): H 8.483 8.483 7.998 0.485 RESID 7 (F): N 125.552 125.552 120.866 4.686 RESID 7 (F): HA 4.005 4.005 4.173 -0.168 RESID 7 (F): C 177.397 177.397 176.776 0.621 RESID 7 (F): CA 63.393 63.393 61.038 2.355 RESID 7 (F): CB 39.567 39.567 38.518 1.049 RESID 7 (F): H 10.245 10.245 8.991 1.254 RESID 8 (K): N 114.053 114.053 116.879 -2.826 RESID 8 (K): HA 3.835 3.835 3.656 0.179 RESID 8 (K): C 175.520 175.520 178.504 -2.984 RESID 8 (K): CA 59.993 59.993 58.498 1.496 RESID 8 (K): CB 33.689 33.689 31.293 2.396 RESID 8 (K): H 8.775 8.775 7.558 1.217 RESID 9 (Q): N 113.516 113.516 117.223 -3.707 RESID 9 (Q): HA 4.149 4.149 4.150 -0.001 RESID 9 (Q): C 177.615 177.615 177.215 0.400 RESID 9 (Q): CA 56.819 56.819 57.900 -1.081 RESID 9 (Q): CB 30.019 30.019 28.849 1.170 RESID 9 (Q): H 7.355 7.355 7.495 -0.140 RESID 10 (R): N 118.294 118.294 118.010 0.284 RESID 10 (R): HA 4.302 4.302 4.182 0.120 RESID 10 (R): C 179.380 179.380 177.194 2.186 RESID 10 (R): CA 57.268 57.268 57.464 -0.196 RESID 10 (R): CB 31.642 31.642 30.958 0.684 RESID 10 (R): H 7.936 7.936 7.797 0.139 RESID 11 (R): N 121.137 121.137 119.517 1.620 RESID 11 (R): HA 4.680 4.680 4.781 -0.101 RESID 11 (R): CA 53.453 53.453 53.929 -0.476 RESID 11 (R): CB 32.938 32.938 32.181 0.757 RESID 11 (R): H 7.390 7.390 7.857 -0.467 RESID 12 (T): N 116.819 116.819 119.978 -3.159 RESID 12 (T): HA 4.359 4.359 4.313 0.046 RESID 12 (T): C 174.989 174.989 175.891 -0.902 RESID 12 (T): CA 61.748 61.748 63.153 -1.405 RESID 12 (T): CB 71.068 71.068 70.280 0.788 RESID 12 (T): H 8.953 8.953 8.597 0.356 RESID 13 (F): N 123.200 123.200 124.825 -1.625 RESID 13 (F): HA 4.028 4.028 4.185 -0.157 RESID 13 (F): C 176.029 176.029 176.965 -0.936 RESID 13 (F): CA 62.864 62.864 62.723 0.141 RESID 13 (F): CB 39.560 39.560 39.383 0.177 RESID 13 (F): H 9.284 9.284 9.058 0.226 RESID 14 (E): N 115.414 115.414 117.438 -2.024 RESID 14 (E): HA 3.794 3.794 3.891 -0.097 RESID 14 (E): C 180.081 180.081 179.155 0.926 RESID 14 (E): CA 60.619 60.619 59.600 1.019 RESID 14 (E): CB 28.852 28.852 29.134 -0.282 RESID 14 (E): H 8.973 8.973 8.904 0.069 RESID 15 (Q): N 119.276 119.276 118.226 1.050 RESID 15 (Q): HA 4.000 4.000 4.120 -0.120 RESID 15 (Q): C 177.978 177.978 178.661 -0.683 RESID 15 (Q): CA 58.835 58.835 58.653 0.182 RESID 15 (Q): CB 29.370 29.370 28.784 0.586 RESID 15 (Q): H 7.756 7.756 7.699 0.057 RESID 16 (R): N 121.336 121.336 120.988 0.348 RESID 16 (R): HA 4.270 4.270 4.473 -0.203 RESID 16 (R): C 177.416 177.416 179.046 -1.630 RESID 16 (R): CA 61.375 61.375 59.769 1.606 RESID 16 (R): CB 30.605 30.605 30.446 0.159 RESID 16 (R): H 8.645 8.645 8.388 0.257 RESID 17 (V): N 117.630 117.630 119.552 -1.922 RESID 17 (V): HA 3.857 3.857 3.526 0.331 RESID 17 (V): C 179.748 179.748 177.845 1.903 RESID 17 (V): CA 65.726 65.726 66.788 -1.062 RESID 17 (V): CB 32.194 32.194 31.668 0.526 RESID 17 (V): H 8.373 8.373 8.315 0.058 RESID 18 (E): N 120.864 120.864 119.625 1.239 RESID 18 (E): HA 4.302 4.302 3.904 0.398 RESID 18 (E): C 177.728 177.728 178.703 -0.975 RESID 18 (E): CA 58.486 58.486 59.846 -1.360 RESID 18 (E): CB 29.382 29.382 29.398 -0.016 RESID 18 (E): H 7.368 7.368 7.862 -0.494 RESID 19 (D): N 121.425 121.425 119.741 1.684 RESID 19 (D): HA 4.434 4.434 4.431 0.003 RESID 19 (D): C 179.978 179.978 178.859 1.119 RESID 19 (D): CA 57.422 57.422 57.464 -0.042 RESID 19 (D): CB 41.287 41.287 40.497 0.790 RESID 19 (D): H 8.671 8.671 8.400 0.271 RESID 20 (V): N 119.730 119.730 120.154 -0.424 RESID 20 (V): HA 3.205 3.205 3.340 -0.135 RESID 20 (V): C 176.284 176.284 177.404 -1.120 RESID 20 (V): CA 66.315 66.315 66.901 -0.586 RESID 20 (V): CB 31.107 31.107 31.236 -0.129 RESID 20 (V): H 7.999 7.999 7.684 0.315 RESID 21 (R): N 121.455 121.455 119.767 1.688 RESID 21 (R): HA 3.814 3.814 3.971 -0.157 RESID 21 (R): C 180.120 180.120 178.927 1.193 RESID 21 (R): CA 59.830 59.830 58.745 1.085 RESID 21 (R): CB 29.946 29.946 29.096 0.850 RESID 21 (R): H 8.098 8.098 7.787 0.311 RESID 22 (L): N 117.826 117.826 121.109 -3.283 RESID 22 (L): HA 4.049 4.049 4.051 -0.002 RESID 22 (L): C 180.115 180.115 178.655 1.460 RESID 22 (L): CA 57.790 57.790 57.857 -0.067 RESID 22 (L): CB 42.142 42.142 41.462 0.680 RESID 22 (L): H 8.207 8.207 8.341 -0.134 RESID 23 (I): N 121.450 121.450 119.954 1.496 RESID 23 (I): HA 4.013 4.013 3.976 0.037 RESID 23 (I): C 178.149 178.149 178.540 -0.391 RESID 23 (I): CA 62.171 62.171 64.305 -2.134 RESID 23 (I): CB 38.106 38.106 37.710 0.396 RESID 23 (I): H 8.105 8.105 8.002 0.103 RESID 24 (R): N 121.139 121.139 118.722 2.417 RESID 24 (R): HA 3.987 3.987 4.022 -0.035 RESID 24 (R): C 178.702 178.702 178.741 -0.039 RESID 24 (R): CA 57.718 57.718 58.772 -1.054 RESID 24 (R): CB 28.769 28.769 29.682 -0.913 RESID 24 (R): H 8.601 8.601 8.265 0.336 RESID 25 (E): N 118.054 118.054 118.615 -0.561 RESID 25 (E): HA 4.026 4.026 4.167 -0.141 RESID 25 (E): C 178.492 178.492 178.163 0.329 RESID 25 (E): CA 58.780 58.780 58.278 0.502 RESID 25 (E): CB 30.001 30.001 29.539 0.462 RESID 25 (E): H 7.423 7.423 7.731 -0.308 RESID 26 (Q): N 116.350 116.350 117.329 -0.979 RESID 26 (Q): HA 3.936 3.936 4.013 -0.077 RESID 26 (Q): C 176.305 176.305 176.972 -0.667 RESID 26 (Q): CA 57.503 57.503 57.344 0.159 RESID 26 (Q): CB 30.207 30.207 29.305 0.902 RESID 26 (Q): H 7.524 7.524 7.850 -0.326 RESID 27 (H): N 116.017 116.017 118.366 -2.349 RESID 27 (H): HA 4.930 4.930 5.139 -0.209 RESID 27 (H): CA 53.054 53.054 52.811 0.243 RESID 27 (H): CB 30.747 30.747 29.941 0.806 RESID 27 (H): H 8.284 8.284 8.147 0.137 RESID 28 (P): HA 4.581 4.581 4.576 0.005 RESID 28 (P): CA 64.919 64.919 64.418 0.500 RESID 28 (P): CB 32.455 32.455 32.162 0.293 RESID 29 (T): N 107.011 107.011 107.654 -0.643 RESID 29 (T): HA 4.599 4.599 4.299 0.300 RESID 29 (T): C 172.884 172.884 174.158 -1.274 RESID 29 (T): CA 60.810 60.810 62.096 -1.286 RESID 29 (T): CB 68.531 68.531 68.555 -0.024 RESID 29 (T): H 7.890 7.890 8.276 -0.386 RESID 30 (K): N 117.679 117.679 120.591 -2.912 RESID 30 (K): HA 4.858 4.858 4.901 -0.043 RESID 30 (K): C 174.310 174.310 174.369 -0.059 RESID 30 (K): CA 53.751 53.751 54.060 -0.309 RESID 30 (K): CB 35.804 35.804 36.287 -0.483 RESID 30 (K): H 7.441 7.441 7.587 -0.146 RESID 31 (I): N 122.849 122.849 122.058 0.791 RESID 31 (I): HA 4.105 4.105 4.476 -0.370 RESID 31 (I): CA 54.801 54.801 56.288 -1.487 RESID 31 (I): CB 38.265 38.265 38.796 -0.531 RESID 31 (I): H 9.304 9.304 8.942 0.362 RESID 32 (P): HA 5.159 5.159 5.066 0.093 RESID 32 (P): C 174.164 174.164 175.982 -1.818 RESID 32 (P): CA 61.503 61.503 62.188 -0.685 RESID 32 (P): CB 31.145 31.145 31.340 -0.195 RESID 33 (V): N 125.606 125.606 125.839 -0.233 RESID 33 (V): HA 5.213 5.213 5.070 0.143 RESID 33 (V): C 173.654 173.654 173.942 -0.288 RESID 33 (V): CA 60.044 60.044 59.745 0.299 RESID 33 (V): CB 35.604 35.604 36.390 -0.786 RESID 33 (V): H 9.424 9.424 8.641 0.783 RESID 34 (I): N 128.241 128.241 127.225 1.016 RESID 34 (I): HA 4.833 4.833 4.771 0.062 RESID 34 (I): C 175.605 175.605 174.453 1.152 RESID 34 (I): CA 56.765 56.765 58.458 -1.693 RESID 34 (I): CB 36.799 36.799 38.689 -1.890 RESID 34 (I): H 8.721 8.721 9.116 -0.395 RESID 35 (I): N 125.650 125.650 128.201 -2.551 RESID 35 (I): HA 4.836 4.836 4.898 -0.062 RESID 35 (I): C 174.887 174.887 174.761 0.126 RESID 35 (I): CA 60.945 60.945 58.644 2.301 RESID 35 (I): CB 39.210 39.210 38.875 0.335 RESID 35 (I): H 9.034 9.034 8.834 0.200 RESID 36 (E): N 122.657 122.657 125.228 -2.571 RESID 36 (E): HA 4.861 4.861 4.713 0.148 RESID 36 (E): C 173.848 173.848 174.346 -0.498 RESID 36 (E): CA 53.932 53.932 54.739 -0.807 RESID 36 (E): CB 35.282 35.282 33.959 1.323 RESID 36 (E): H 8.303 8.303 8.469 -0.166 RESID 37 (R): N 123.228 123.228 126.504 -3.276 RESID 37 (R): HA 2.726 2.726 3.226 -0.500 RESID 37 (R): C 176.359 176.359 175.717 0.642 RESID 37 (R): CA 56.359 56.359 56.199 0.160 RESID 37 (R): CB 31.341 31.341 30.506 0.835 RESID 37 (R): H 8.856 8.856 8.612 0.244 RESID 38 (Y): N 128.981 128.981 127.945 1.036 RESID 38 (Y): HA 4.352 4.352 4.053 0.299 RESID 38 (Y): C 177.316 177.316 176.181 1.135 RESID 38 (Y): CA 57.712 57.712 58.211 -0.499 RESID 38 (Y): CB 39.472 39.472 39.509 -0.037 RESID 38 (Y): H 8.628 8.628 8.221 0.407 RESID 39 (K): N 130.635 130.635 125.584 5.051 RESID 39 (K): HA 3.822 3.822 3.808 0.014 RESID 39 (K): CA 58.887 58.887 57.905 0.982 RESID 39 (K): CB 31.771 31.771 32.041 -0.270 RESID 39 (K): H 8.594 8.594 8.240 0.354 RESID 40 (G): C 173.447 173.447 173.762 -0.315 RESID 40 (G): CA 44.663 44.663 43.996 0.667 RESID 40 (G): H 5.188 5.188 6.193 -1.005 RESID 41 (E): N 122.836 122.836 121.328 1.508 RESID 41 (E): HA 4.257 4.257 4.206 0.051 RESID 41 (E): C 176.524 176.524 176.189 0.335 RESID 41 (E): CA 56.525 56.525 56.242 0.283 RESID 41 (E): CB 30.985 30.985 28.990 1.995 RESID 41 (E): H 7.380 7.380 7.256 0.124 RESID 42 (K): N 124.040 124.040 127.351 -3.311 RESID 42 (K): HA 4.675 4.675 4.495 0.180 RESID 42 (K): C 177.538 177.538 176.802 0.736 RESID 42 (K): CA 55.840 55.840 56.593 -0.753 RESID 42 (K): CB 34.979 34.979 33.287 1.692 RESID 42 (K): H 9.034 9.034 8.649 0.385 RESID 43 (Q): N 119.259 119.259 118.799 0.460 RESID 43 (Q): HA 4.542 4.542 4.458 0.084 RESID 43 (Q): C 177.336 177.336 176.001 1.335 RESID 43 (Q): CA 57.673 57.673 57.055 0.618 RESID 43 (Q): CB 30.782 30.782 30.478 0.304 RESID 43 (Q): H 8.435 8.435 9.038 -0.603 RESID 44 (L): N 120.760 120.760 122.840 -2.080 RESID 44 (L): HA 4.695 4.695 4.733 -0.038 RESID 44 (L): CA 53.245 53.245 52.485 0.760 RESID 44 (L): CB 43.596 43.596 42.630 0.966 RESID 44 (L): H 9.126 9.126 8.378 0.748 RESID 45 (P): HA 4.717 4.717 4.595 0.122 RESID 45 (P): C 175.797 175.797 176.488 -0.691 RESID 45 (P): CA 62.111 62.111 62.110 0.001 RESID 45 (P): CB 32.592 32.592 32.273 0.319 RESID 46 (V): N 119.052 119.052 120.736 -1.684 RESID 46 (V): HA 3.867 3.867 4.492 -0.625 RESID 46 (V): C 175.640 175.640 177.276 -1.636 RESID 46 (V): CA 62.944 62.944 62.494 0.450 RESID 46 (V): CB 32.799 32.799 32.353 0.446 RESID 46 (V): H 8.543 8.543 8.309 0.234 RESID 47 (L): N 130.203 130.203 127.031 3.172 RESID 47 (L): HA 4.309 4.309 4.302 0.007 RESID 47 (L): C 176.198 176.198 177.369 -1.171 RESID 47 (L): CA 55.006 55.006 55.466 -0.460 RESID 47 (L): CB 43.832 43.832 42.372 1.460 RESID 47 (L): H 7.799 7.799 8.597 -0.798 RESID 48 (D): N 122.403 122.403 119.389 3.014 RESID 48 (D): HA 4.263 4.263 4.596 -0.333 RESID 48 (D): C 175.294 175.294 175.579 -0.285 RESID 48 (D): CA 55.832 55.832 55.499 0.333 RESID 48 (D): CB 40.184 40.184 41.374 -1.190 RESID 48 (D): H 8.780 8.780 8.535 0.245 RESID 49 (K): N 119.569 119.569 117.659 1.910 RESID 49 (K): HA 4.585 4.585 4.548 0.037 RESID 49 (K): C 174.678 174.678 175.377 -0.699 RESID 49 (K): CA 53.652 53.652 54.929 -1.277 RESID 49 (K): CB 35.945 35.945 34.588 1.357 RESID 49 (K): H 7.280 7.280 7.513 -0.233 RESID 50 (T): N 110.862 110.862 114.171 -3.309 RESID 50 (T): HA 4.811 4.811 4.621 0.190 RESID 50 (T): C 172.425 172.425 173.645 -1.220 RESID 50 (T): CA 62.645 62.645 62.851 -0.206 RESID 50 (T): CB 71.648 71.648 70.817 0.831 RESID 50 (T): H 8.042 8.042 8.112 -0.070 RESID 51 (K): N 120.008 120.008 121.862 -1.854 RESID 51 (K): HA 4.625 4.625 4.930 -0.305 RESID 51 (K): C 175.082 175.082 175.975 -0.893 RESID 51 (K): CA 54.704 54.704 55.766 -1.062 RESID 51 (K): CB 32.376 32.376 33.527 -1.151 RESID 51 (K): H 7.119 7.119 7.516 -0.397 RESID 52 (F): N 122.640 122.640 121.940 0.700 RESID 52 (F): HA 5.337 5.337 4.777 0.560 RESID 52 (F): C 174.213 174.213 173.997 0.216 RESID 52 (F): CA 56.611 56.611 56.775 -0.164 RESID 52 (F): CB 43.140 43.140 43.291 -0.151 RESID 52 (F): H 9.709 9.709 9.233 0.476 RESID 53 (L): N 122.157 122.157 123.182 -1.025 RESID 53 (L): HA 4.947 4.947 4.882 0.065 RESID 53 (L): C 175.769 175.769 175.653 0.116 RESID 53 (L): CA 52.957 52.957 54.281 -1.324 RESID 53 (L): CB 44.415 44.415 43.336 1.079 RESID 53 (L): H 8.959 8.959 8.586 0.373 RESID 54 (V): N 124.919 124.919 125.100 -0.181 RESID 54 (V): HA 4.559 4.559 4.577 -0.018 RESID 54 (V): CA 59.130 59.130 58.800 0.330 RESID 54 (V): CB 34.968 34.968 33.826 1.142 RESID 54 (V): H 8.922 8.922 8.554 0.368 RESID 55 (P): HA 4.441 4.441 4.769 -0.328 RESID 55 (P): C 176.594 176.594 178.063 -1.469 RESID 55 (P): CA 64.315 64.315 62.403 1.912 RESID 55 (P): CB 32.665 32.665 32.078 0.587 RESID 56 (D): N 120.522 120.522 123.593 -3.071 RESID 56 (D): HA 3.862 3.862 4.211 -0.349 RESID 56 (D): C 175.809 175.809 176.793 -0.984 RESID 56 (D): CA 56.749 56.749 57.194 -0.445 RESID 56 (D): CB 40.510 40.510 40.679 -0.170 RESID 56 (D): H 8.347 8.347 8.377 -0.030 RESID 57 (H): N 113.482 113.482 115.759 -2.277 RESID 57 (H): HA 4.720 4.720 4.551 0.169 RESID 57 (H): C 176.507 176.507 175.416 1.091 RESID 57 (H): CA 55.589 55.589 56.657 -1.068 RESID 57 (H): CB 30.643 30.643 29.779 0.864 RESID 57 (H): H 7.557 7.557 8.129 -0.572 RESID 58 (V): N 123.279 123.279 121.137 2.142 RESID 58 (V): HA 3.836 3.836 4.207 -0.371 RESID 58 (V): C 175.019 175.019 174.564 0.455 RESID 58 (V): CA 62.823 62.823 59.895 2.928 RESID 58 (V): CB 32.310 32.310 34.357 -2.047 RESID 58 (V): H 7.345 7.345 7.652 -0.307 RESID 59 (N): N 123.781 123.781 120.117 3.664 RESID 59 (N): HA 5.126 5.126 5.146 -0.020 RESID 59 (N): C 176.558 176.558 176.560 -0.002 RESID 59 (N): CA 51.485 51.485 51.756 -0.271 RESID 59 (N): CB 40.107 40.107 40.893 -0.786 RESID 59 (N): H 8.735 8.735 8.224 0.511 RESID 60 (M): N 117.453 117.453 118.618 -1.165 RESID 60 (M): HA 4.395 4.395 4.140 0.255 RESID 60 (M): C 178.144 178.144 178.062 0.082 RESID 60 (M): CA 57.097 57.097 58.014 -0.916 RESID 60 (M): CB 30.140 30.140 31.380 -1.240 RESID 60 (M): H 8.227 8.227 8.402 -0.175 RESID 61 (S): N 114.216 114.216 115.549 -1.333 RESID 61 (S): HA 4.111 4.111 4.069 0.042 RESID 61 (S): C 177.335 177.335 176.768 0.567 RESID 61 (S): CA 61.590 61.590 61.913 -0.323 RESID 61 (S): CB 62.402 62.402 62.842 -0.440 RESID 61 (S): H 8.464 8.464 8.547 -0.083 RESID 62 (E): N 123.004 123.004 121.408 1.596 RESID 62 (E): HA 4.047 4.047 4.092 -0.045 RESID 62 (E): C 178.686 178.686 178.763 -0.077 RESID 62 (E): CA 58.625 58.625 58.917 -0.292 RESID 62 (E): CB 29.654 29.654 29.410 0.244 RESID 62 (E): H 7.994 7.994 7.647 0.347 RESID 63 (L): N 120.818 120.818 121.849 -1.031 RESID 63 (L): HA 3.965 3.965 3.985 -0.020 RESID 63 (L): C 178.046 178.046 178.856 -0.810 RESID 63 (L): CA 57.920 57.920 58.045 -0.125 RESID 63 (L): CB 41.624 41.624 41.450 0.174 RESID 63 (L): H 8.130 8.130 7.791 0.339 RESID 64 (I): N 118.528 118.528 119.046 -0.518 RESID 64 (I): HA 3.369 3.369 3.579 -0.210 RESID 64 (I): C 177.127 177.127 177.689 -0.562 RESID 64 (I): CA 66.678 66.678 65.806 0.872 RESID 64 (I): CB 38.444 38.444 37.659 0.785 RESID 64 (I): H 8.488 8.488 8.715 -0.227 RESID 65 (K): N 118.336 118.336 120.785 -2.449 RESID 65 (K): HA 3.701 3.701 4.002 -0.301 RESID 65 (K): C 179.291 179.291 179.052 0.239 RESID 65 (K): CA 60.440 60.440 59.580 0.860 RESID 65 (K): CB 32.371 32.371 31.996 0.375 RESID 65 (K): H 7.347 7.347 7.566 -0.219 RESID 66 (I): N 120.171 120.171 120.521 -0.350 RESID 66 (I): HA 3.578 3.578 3.692 -0.114 RESID 66 (I): C 178.873 178.873 178.263 0.610 RESID 66 (I): CA 65.160 65.160 65.389 -0.229 RESID 66 (I): CB 38.633 38.633 37.772 0.861 RESID 66 (I): H 7.901 7.901 7.979 -0.078 RESID 67 (I): N 121.185 121.185 120.280 0.905 RESID 67 (I): HA 3.446 3.446 3.564 -0.118 RESID 67 (I): C 177.150 177.150 177.923 -0.773 RESID 67 (I): CA 62.806 62.806 65.034 -2.228 RESID 67 (I): CB 34.995 34.995 37.407 -2.412 RESID 67 (I): H 8.290 8.290 7.900 0.390 RESID 68 (R): N 119.173 119.173 118.749 0.424 RESID 68 (R): HA 2.931 2.931 3.754 -0.823 RESID 68 (R): C 178.496 178.496 178.615 -0.119 RESID 68 (R): CA 60.636 60.636 59.447 1.189 RESID 68 (R): CB 30.440 30.440 29.761 0.680 RESID 68 (R): H 8.438 8.438 8.331 0.107 RESID 69 (R): N 116.511 116.511 120.575 -4.064 RESID 69 (R): HA 4.134 4.134 4.005 0.129 RESID 69 (R): C 180.262 180.262 178.175 2.087 RESID 69 (R): CA 58.707 58.707 58.996 -0.289 RESID 69 (R): CB 29.953 29.953 30.060 -0.107 RESID 69 (R): H 7.497 7.497 8.355 -0.858 RESID 70 (R): N 123.297 123.297 117.304 5.993 RESID 70 (R): HA 4.016 4.016 4.175 -0.159 RESID 70 (R): C 178.700 178.700 178.345 0.355 RESID 70 (R): CA 59.460 59.460 58.263 1.197 RESID 70 (R): CB 30.312 30.312 29.761 0.551 RESID 70 (R): H 8.075 8.075 7.847 0.228 RESID 71 (L): N 116.829 116.829 119.193 -2.364 RESID 71 (L): HA 4.065 4.065 4.073 -0.008 RESID 71 (L): C 174.956 174.956 176.735 -1.779 RESID 71 (L): CA 55.126 55.126 56.360 -1.234 RESID 71 (L): CB 43.246 43.246 42.306 0.940 RESID 71 (L): H 7.719 7.719 7.705 0.014 RESID 72 (Q): N 114.991 114.991 114.137 0.854 RESID 72 (Q): HA 3.836 3.836 3.860 -0.024 RESID 72 (Q): C 175.683 175.683 175.417 0.266 RESID 72 (Q): CA 56.325 56.325 55.972 0.353 RESID 72 (Q): CB 26.004 26.004 26.091 -0.087 RESID 72 (Q): H 7.744 7.744 8.017 -0.273 RESID 73 (L): N 115.045 115.045 117.974 -2.929 RESID 73 (L): HA 4.236 4.236 4.179 0.057 RESID 73 (L): C 178.762 178.762 177.743 1.019 RESID 73 (L): CA 54.386 54.386 54.264 0.122 RESID 73 (L): CB 42.091 42.091 41.824 0.267 RESID 73 (L): H 7.500 7.500 7.768 -0.268 RESID 74 (N): N 121.700 121.700 118.505 3.195 RESID 74 (N): HA 4.690 4.690 4.539 0.151 RESID 74 (N): C 176.617 176.617 175.863 0.754 RESID 74 (N): CA 52.685 52.685 53.625 -0.940 RESID 74 (N): CB 39.598 39.598 40.023 -0.425 RESID 74 (N): H 9.045 9.045 8.288 0.757 RESID 75 (A): N 123.952 123.952 121.898 2.054 RESID 75 (A): HA 3.964 3.964 4.238 -0.274 RESID 75 (A): C 178.131 178.131 177.792 0.339 RESID 75 (A): CA 54.868 54.868 54.448 0.420 RESID 75 (A): CB 18.718 18.718 19.251 -0.533 RESID 75 (A): H 8.784 8.784 8.506 0.278 RESID 76 (N): N 112.295 112.295 114.624 -2.329 RESID 76 (N): HA 4.580 4.580 4.658 -0.078 RESID 76 (N): C 175.448 175.448 175.089 0.359 RESID 76 (N): CA 53.214 53.214 53.388 -0.174 RESID 76 (N): CB 38.320 38.320 38.966 -0.646 RESID 76 (N): H 8.391 8.391 8.329 0.062 RESID 77 (Q): N 120.577 120.577 118.910 1.667 RESID 77 (Q): HA 4.273 4.273 4.534 -0.261 RESID 77 (Q): C 175.045 175.045 174.391 0.654 RESID 77 (Q): CA 55.805 55.805 55.372 0.433 RESID 77 (Q): CB 30.157 30.157 29.590 0.567 RESID 77 (Q): H 7.552 7.552 7.602 -0.050 RESID 78 (A): N 130.670 130.670 127.519 3.151 RESID 78 (A): HA 4.171 4.171 4.554 -0.383 RESID 78 (A): C 176.512 176.512 175.770 0.742 RESID 78 (A): CA 52.842 52.842 51.463 1.379 RESID 78 (A): CB 20.060 20.060 21.319 -1.258 RESID 78 (A): H 8.799 8.799 8.664 0.135 RESID 79 (F): N 119.325 119.325 115.865 3.460 RESID 79 (F): HA 4.434 4.434 5.061 -0.627 RESID 79 (F): C 171.726 171.726 172.986 -1.260 RESID 79 (F): CA 59.145 59.145 55.689 3.456 RESID 79 (F): CB 42.171 42.171 41.296 0.875 RESID 79 (F): H 7.664 7.664 8.238 -0.574 RESID 80 (F): N 126.314 126.314 117.115 9.199 RESID 80 (F): HA 4.392 4.392 4.354 0.038 RESID 80 (F): C 177.169 177.169 173.213 3.956 RESID 80 (F): CA 56.653 56.653 56.561 0.092 RESID 80 (F): CB 41.933 41.933 42.962 -1.029 RESID 80 (F): H 8.508 8.508 8.866 -0.358 RESID 81 (L): N 121.426 121.426 123.923 -2.497 RESID 81 (L): HA 4.851 4.851 4.973 -0.122 RESID 81 (L): C 174.488 174.488 174.760 -0.272 RESID 81 (L): CA 53.197 53.197 54.412 -1.215 RESID 81 (L): CB 45.100 45.100 43.403 1.697 RESID 81 (L): H 8.229 8.229 8.349 -0.120 RESID 82 (L): N 125.155 125.155 126.822 -1.667 RESID 82 (L): HA 4.833 4.833 4.689 0.144 RESID 82 (L): C 177.166 177.166 176.311 0.855 RESID 82 (L): CA 54.197 54.197 53.260 0.937 RESID 82 (L): CB 43.442 43.442 43.894 -0.452 RESID 82 (L): H 9.400 9.400 9.104 0.296 RESID 83 (V): N 123.886 123.886 120.793 3.093 RESID 83 (V): HA 4.379 4.379 4.296 0.083 RESID 83 (V): C 175.810 175.810 176.420 -0.610 RESID 83 (V): CA 61.677 61.677 62.494 -0.817 RESID 83 (V): CB 33.758 33.758 32.191 1.567 RESID 83 (V): H 8.721 8.721 7.853 0.868 RESID 84 (N): N 126.474 126.474 127.026 -0.552 RESID 84 (N): HA 4.396 4.396 4.489 -0.093 RESID 84 (N): C 175.164 175.164 174.915 0.249 RESID 84 (N): CA 54.738 54.738 55.001 -0.263 RESID 84 (N): CB 37.950 37.950 37.533 0.417 RESID 84 (N): H 9.707 9.707 9.420 0.287 RESID 85 (G): N 101.296 101.296 105.047 -3.751 RESID 85 (G): C 173.680 173.680 172.219 1.461 RESID 85 (G): CA 45.603 45.603 44.724 0.879 RESID 85 (G): H 8.644 8.644 8.187 0.457 RESID 86 (H): N 117.238 117.238 117.398 -0.160 RESID 86 (H): HA 5.017 5.017 4.753 0.264 RESID 86 (H): C 173.841 173.841 173.865 -0.024 RESID 86 (H): CA 53.796 53.796 53.602 0.194 RESID 86 (H): CB 31.280 31.280 32.229 -0.949 RESID 86 (H): H 7.918 7.918 8.149 -0.231 RESID 87 (S): N 118.179 118.179 120.482 -2.303 RESID 87 (S): HA 4.699 4.699 4.457 0.242 RESID 87 (S): C 175.904 175.904 174.320 1.584 RESID 87 (S): CA 58.271 58.271 59.466 -1.195 RESID 87 (S): CB 63.735 63.735 62.288 1.447 RESID 87 (S): H 8.977 8.977 8.837 0.140 RESID 88 (M): N 125.472 125.472 123.569 1.903 RESID 88 (M): HA 4.830 4.830 4.490 0.340 RESID 88 (M): C 176.419 176.419 175.217 1.202 RESID 88 (M): CA 54.899 54.899 55.575 -0.676 RESID 88 (M): CB 33.336 33.336 33.220 0.116 RESID 88 (M): H 9.184 9.184 8.177 1.007 RESID 89 (V): N 120.747 120.747 119.250 1.497 RESID 89 (V): HA 4.232 4.232 4.303 -0.071 RESID 89 (V): C 175.958 175.958 173.898 2.060 RESID 89 (V): CA 63.154 63.154 61.155 1.999 RESID 89 (V): CB 31.878 31.878 35.681 -3.803 RESID 89 (V): H 8.233 8.233 7.302 0.931 RESID 90 (S): N 117.362 117.362 117.424 -0.062 RESID 90 (S): HA 4.590 4.590 4.869 -0.279 RESID 90 (S): C 175.741 175.741 176.057 -0.316 RESID 90 (S): CA 57.717 57.717 56.250 1.467 RESID 90 (S): CB 63.223 63.223 64.502 -1.279 RESID 90 (S): H 8.482 8.482 8.434 0.048 RESID 91 (V): N 120.466 120.466 121.528 -1.062 RESID 91 (V): HA 4.047 4.047 3.942 0.105 RESID 91 (V): C 176.329 176.329 176.349 -0.020 RESID 91 (V): CA 63.492 63.492 64.710 -1.218 RESID 91 (V): CB 32.568 32.568 31.418 1.150 RESID 91 (V): H 8.188 8.188 8.670 -0.482 RESID 92 (S): N 116.398 116.398 115.596 0.802 RESID 92 (S): HA 4.636 4.636 4.424 0.212 RESID 92 (S): C 174.159 174.159 174.575 -0.416 RESID 92 (S): CA 57.805 57.805 59.543 -1.738 RESID 92 (S): CB 63.046 63.046 63.391 -0.345 RESID 92 (S): H 8.370 8.370 8.200 0.170 RESID 93 (T): N 119.211 119.211 120.412 -1.201 RESID 93 (T): HA 4.484 4.484 4.552 -0.068 RESID 93 (T): CA 60.884 60.884 61.388 -0.504 RESID 93 (T): CB 70.609 70.609 68.982 1.627 RESID 93 (T): H 7.416 7.416 7.429 -0.013 RESID 94 (P): HA 4.440 4.440 4.605 -0.165 RESID 94 (P): C 178.775 178.775 177.494 1.281 RESID 94 (P): CA 62.943 62.943 62.670 0.273 RESID 94 (P): CB 32.649 32.649 32.502 0.147 RESID 95 (I): N 124.174 124.174 123.566 0.608 RESID 95 (I): HA 3.949 3.949 3.795 0.154 RESID 95 (I): C 176.498 176.498 177.151 -0.653 RESID 95 (I): CA 63.904 63.904 63.628 0.276 RESID 95 (I): CB 38.182 38.182 38.222 -0.040 RESID 95 (I): H 9.305 9.305 8.586 0.719 RESID 96 (S): N 116.920 116.920 116.415 0.505 RESID 96 (S): HA 4.029 4.029 4.017 0.012 RESID 96 (S): C 176.574 176.574 176.155 0.419 RESID 96 (S): CA 61.356 61.356 62.388 -1.032 RESID 96 (S): CB 61.723 61.723 62.749 -1.026 RESID 96 (S): H 8.335 8.335 8.218 0.117 RESID 97 (E): N 123.255 123.255 121.157 2.098 RESID 97 (E): HA 4.278 4.278 4.201 0.077 RESID 97 (E): C 179.716 179.716 179.182 0.534 RESID 97 (E): CA 58.792 58.792 59.074 -0.282 RESID 97 (E): CB 29.562 29.562 29.232 0.330 RESID 97 (E): H 7.376 7.376 7.875 -0.499 RESID 98 (V): N 121.137 121.137 120.833 0.304 RESID 98 (V): HA 3.802 3.802 3.677 0.125 RESID 98 (V): C 177.637 177.637 177.952 -0.315 RESID 98 (V): CA 65.824 65.824 66.394 -0.570 RESID 98 (V): CB 32.154 32.154 30.804 1.350 RESID 98 (V): H 7.387 7.387 7.980 -0.593 RESID 99 (Y): N 118.927 118.927 121.665 -2.738 RESID 99 (Y): HA 3.990 3.990 4.061 -0.071 RESID 99 (Y): C 176.081 176.081 176.893 -0.812 RESID 99 (Y): CA 62.223 62.223 62.252 -0.029 RESID 99 (Y): CB 38.982 38.982 38.678 0.304 RESID 99 (Y): H 9.048 9.048 8.479 0.570 RESID 100 (E): N 113.894 113.894 116.495 -2.601 RESID 100 (E): HA 3.846 3.846 3.898 -0.052 RESID 100 (E): C 177.989 177.989 177.881 0.108 RESID 100 (E): CA 59.087 59.087 58.422 0.665 RESID 100 (E): CB 29.382 29.382 28.994 0.388 RESID 100 (E): H 7.422 7.422 8.263 -0.841 RESID 101 (S): N 108.991 108.991 114.352 -5.361 RESID 101 (S): HA 4.524 4.524 4.452 0.072 RESID 101 (S): C 176.628 176.628 175.380 1.248 RESID 101 (S): CA 60.349 60.349 60.288 0.061 RESID 101 (S): CB 64.741 64.741 64.040 0.702 RESID 101 (S): H 7.424 7.424 7.911 -0.487 RESID 102 (E): N 116.533 116.533 118.184 -1.651 RESID 102 (E): HA 4.744 4.744 4.531 0.213 RESID 102 (E): C 176.774 176.774 176.003 0.771 RESID 102 (E): CA 55.581 55.581 54.877 0.704 RESID 102 (E): CB 30.697 30.697 30.408 0.289 RESID 102 (E): H 8.487 8.487 7.960 0.527 RESID 103 (K): N 118.370 118.370 120.263 -1.893 RESID 103 (K): HA 4.178 4.178 3.832 0.346 RESID 103 (K): C 175.018 175.018 176.753 -1.735 RESID 103 (K): CA 57.329 57.329 56.809 0.520 RESID 103 (K): CB 32.186 32.186 31.502 0.684 RESID 103 (K): H 7.831 7.831 7.536 0.295 RESID 104 (D): N 123.500 123.500 124.419 -0.919 RESID 104 (D): HA 4.755 4.755 4.550 0.205 RESID 104 (D): C 177.383 177.383 178.071 -0.688 RESID 104 (D): CA 53.846 53.846 53.740 0.105 RESID 104 (D): CB 43.411 43.411 42.616 0.795 RESID 104 (D): H 9.041 9.041 7.947 1.094 RESID 105 (E): N 125.448 125.448 120.649 4.799 RESID 105 (E): HA 4.180 4.180 4.090 0.090 RESID 105 (E): C 177.519 177.519 176.399 1.120 RESID 105 (E): CA 59.529 59.529 58.864 0.666 RESID 105 (E): CB 30.044 30.044 29.457 0.587 RESID 105 (E): H 8.906 8.906 8.834 0.072 RESID 106 (D): N 118.824 118.824 117.976 0.848 RESID 106 (D): HA 4.179 4.179 4.646 -0.467 RESID 106 (D): C 176.223 176.223 177.056 -0.833 RESID 106 (D): CA 54.756 54.756 54.311 0.445 RESID 106 (D): CB 39.999 39.999 41.026 -1.026 RESID 106 (D): H 10.036 10.036 8.191 1.845 RESID 107 (G): N 105.866 105.866 106.915 -1.049 RESID 107 (G): C 175.136 175.136 173.984 1.152 RESID 107 (G): CA 45.222 45.222 45.515 -0.293 RESID 107 (G): H 8.001 8.001 7.832 0.169 RESID 108 (F): N 123.820 123.820 119.421 4.399 RESID 108 (F): HA 4.662 4.662 5.176 -0.514 RESID 108 (F): C 174.899 174.899 174.658 0.241 RESID 108 (F): CA 60.238 60.238 57.590 2.648 RESID 108 (F): CB 40.365 40.365 41.377 -1.012 RESID 108 (F): H 9.912 9.912 7.864 2.048 RESID 109 (L): N 120.130 120.130 121.418 -1.288 RESID 109 (L): HA 5.030 5.030 4.844 0.186 RESID 109 (L): C 173.916 173.916 174.735 -0.819 RESID 109 (L): CA 53.424 53.424 54.163 -0.739 RESID 109 (L): CB 45.203 45.203 44.871 0.332 RESID 109 (L): H 7.997 7.997 8.789 -0.792 RESID 110 (Y): N 126.579 126.579 127.198 -0.619 RESID 110 (Y): HA 5.003 5.003 4.878 0.125 RESID 110 (Y): C 176.671 176.671 175.339 1.332 RESID 110 (Y): CA 59.058 59.058 57.153 1.905 RESID 110 (Y): CB 39.556 39.556 39.249 0.307 RESID 110 (Y): H 9.377 9.377 8.976 0.401 RESID 111 (M): N 119.240 119.240 122.028 -2.788 RESID 111 (M): HA 5.486 5.486 5.164 0.322 RESID 111 (M): C 175.695 175.695 174.490 1.205 RESID 111 (M): CA 54.124 54.124 54.807 -0.683 RESID 111 (M): CB 36.960 36.960 37.637 -0.677 RESID 111 (M): H 9.658 9.658 9.228 0.430 RESID 112 (V): N 119.865 119.865 119.172 0.693 RESID 112 (V): HA 5.963 5.963 5.423 0.540 RESID 112 (V): C 175.058 175.058 174.684 0.374 RESID 112 (V): CA 58.911 58.911 59.879 -0.968 RESID 112 (V): CB 36.051 36.051 35.225 0.826 RESID 112 (V): H 8.794 8.794 9.151 -0.357 RESID 113 (Y): N 119.664 119.664 121.076 -1.412 RESID 113 (Y): HA 6.118 6.118 5.615 0.503 RESID 113 (Y): C 173.375 173.375 173.352 0.023 RESID 113 (Y): CA 54.153 54.153 55.292 -1.139 RESID 113 (Y): CB 43.312 43.312 42.017 1.295 RESID 113 (Y): H 8.315 8.315 8.572 -0.257 RESID 114 (A): N 119.763 119.763 122.884 -3.121 RESID 114 (A): HA 4.800 4.800 5.056 -0.256 RESID 114 (A): C 176.216 176.216 175.382 0.834 RESID 114 (A): CA 51.132 51.132 51.780 -0.648 RESID 114 (A): CB 24.596 24.596 22.287 2.309 RESID 114 (A): H 8.465 8.465 8.980 -0.515 RESID 115 (S): N 114.763 114.763 116.406 -1.643 RESID 115 (S): HA 4.496 4.496 4.877 -0.381 RESID 115 (S): C 172.671 172.671 173.788 -1.117 RESID 115 (S): CA 58.651 58.651 58.064 0.587 RESID 115 (S): CB 63.526 63.526 61.714 1.812 RESID 115 (S): H 9.915 9.915 9.116 0.799 RESID 116 (Q): N 116.611 116.611 125.161 -8.550 RESID 116 (Q): HA 4.484 4.484 4.312 0.172 RESID 116 (Q): C 172.733 172.733 173.869 -1.136 RESID 116 (Q): CA 53.926 53.926 56.218 -2.292 RESID 116 (Q): CB 32.358 32.358 30.981 1.377 RESID 116 (Q): H 7.219 7.219 7.989 -0.770 RESID 117 (E): N 117.623 117.623 122.543 -4.920 RESID 117 (E): HA 3.287 3.287 2.372 0.915 RESID 117 (E): C 175.168 175.168 175.366 -0.198 RESID 117 (E): CA 56.882 56.882 57.750 -0.868 RESID 117 (E): CB 30.522 30.522 29.365 1.157 RESID 117 (E): H 7.882 7.882 8.356 -0.474 RESID 118 (T): N 109.820 109.820 110.725 -0.905 RESID 118 (T): HA 4.066 4.066 4.021 0.045 RESID 118 (T): C 172.355 172.355 173.183 -0.828 RESID 118 (T): CA 60.029 60.029 60.614 -0.585 RESID 118 (T): CB 70.480 70.480 68.571 1.909 RESID 118 (T): H 6.992 6.992 7.217 -0.225 N HA C CA CB H RESID 3 (M): -2.724 -0.315 0.492 0.937 -3.030 -0.031 RESID 4 (G): 0.055 ----- 0.188 0.276 ----- 0.000 RESID 5 (K): -5.375 0.211 0.957 0.386 2.120 -0.048 RESID 6 (T): -2.312 0.001 -0.107 0.511 -0.562 0.485 RESID 7 (F): 4.686 -0.168 0.621 2.355 1.049 1.254 RESID 8 (K): -2.826 0.179 -2.984 1.496 2.396 1.217 RESID 9 (Q): -3.707 -0.001 0.400 -1.081 1.170 -0.140 RESID 10 (R): 0.284 0.120 2.186 -0.196 0.684 0.139 RESID 11 (R): 1.620 -0.101 ----- -0.476 0.757 -0.467 RESID 12 (T): -3.159 0.046 -0.902 -1.405 0.788 0.356 RESID 13 (F): -1.625 -0.157 -0.936 0.141 0.177 0.226 RESID 14 (E): -2.024 -0.097 0.926 1.019 -0.282 0.069 RESID 15 (Q): 1.050 -0.120 -0.683 0.182 0.586 0.057 RESID 16 (R): 0.348 -0.203 -1.630 1.606 0.159 0.257 RESID 17 (V): -1.922 0.331 1.903 -1.062 0.526 0.058 RESID 18 (E): 1.239 0.398 -0.975 -1.360 -0.016 -0.494 RESID 19 (D): 1.684 0.003 1.119 -0.042 0.790 0.271 RESID 20 (V): -0.424 -0.135 -1.120 -0.586 -0.129 0.315 RESID 21 (R): 1.688 -0.157 1.193 1.085 0.850 0.311 RESID 22 (L): -3.283 -0.002 1.460 -0.067 0.680 -0.134 RESID 23 (I): 1.496 0.037 -0.391 -2.134 0.396 0.103 RESID 24 (R): 2.417 -0.035 -0.039 -1.054 -0.913 0.336 RESID 25 (E): -0.561 -0.141 0.329 0.502 0.462 -0.308 RESID 26 (Q): -0.979 -0.077 -0.667 0.159 0.902 -0.326 RESID 27 (H): -2.349 -0.209 ----- 0.243 0.806 0.137 RESID 28 (P): ----- 0.005 ----- 0.500 0.293 ----- RESID 29 (T): -0.643 0.300 -1.274 -1.286 -0.024 -0.386 RESID 30 (K): -2.912 -0.043 -0.059 -0.309 -0.483 -0.146 RESID 31 (I): 0.791 -0.370 ----- -1.487 -0.531 0.362 RESID 32 (P): ----- 0.093 -1.818 -0.685 -0.195 ----- RESID 33 (V): -0.233 0.143 -0.288 0.299 -0.786 0.783 RESID 34 (I): 1.016 0.062 1.152 -1.693 -1.890 -0.395 RESID 35 (I): -2.551 -0.062 0.126 2.301 0.335 0.200 RESID 36 (E): -2.571 0.148 -0.498 -0.807 1.323 -0.166 RESID 37 (R): -3.276 -0.500 0.642 0.160 0.835 0.244 RESID 38 (Y): 1.036 0.299 1.135 -0.499 -0.037 0.407 RESID 39 (K): 5.051 0.014 ----- 0.982 -0.270 0.354 RESID 40 (G): ----- ----- -0.315 0.667 ----- -1.005 RESID 41 (E): 1.508 0.051 0.335 0.283 1.995 0.124 RESID 42 (K): -3.311 0.180 0.736 -0.753 1.692 0.385 RESID 43 (Q): 0.460 0.084 1.335 0.618 0.304 -0.603 RESID 44 (L): -2.080 -0.038 ----- 0.760 0.966 0.748 RESID 45 (P): ----- 0.122 -0.691 0.001 0.319 ----- RESID 46 (V): -1.684 -0.625 -1.636 0.450 0.446 0.234 RESID 47 (L): 3.172 0.007 -1.171 -0.460 1.460 -0.798 RESID 48 (D): 3.014 -0.333 -0.285 0.333 -1.190 0.245 RESID 49 (K): 1.910 0.037 -0.699 -1.277 1.357 -0.233 RESID 50 (T): -3.309 0.190 -1.220 -0.206 0.831 -0.070 RESID 51 (K): -1.854 -0.305 -0.893 -1.062 -1.151 -0.397 RESID 52 (F): 0.700 0.560 0.216 -0.164 -0.151 0.476 RESID 53 (L): -1.025 0.065 0.116 -1.324 1.079 0.373 RESID 54 (V): -0.181 -0.018 ----- 0.330 1.142 0.368 RESID 55 (P): ----- -0.328 -1.469 1.912 0.587 ----- RESID 56 (D): -3.071 -0.349 -0.984 -0.445 -0.170 -0.030 RESID 57 (H): -2.277 0.169 1.091 -1.068 0.864 -0.572 RESID 58 (V): 2.142 -0.371 0.455 2.928 -2.047 -0.307 RESID 59 (N): 3.664 -0.020 -0.002 -0.271 -0.786 0.511 RESID 60 (M): -1.165 0.255 0.082 -0.916 -1.240 -0.175 RESID 61 (S): -1.333 0.042 0.567 -0.323 -0.440 -0.083 RESID 62 (E): 1.596 -0.045 -0.077 -0.292 0.244 0.347 RESID 63 (L): -1.031 -0.020 -0.810 -0.125 0.174 0.339 RESID 64 (I): -0.518 -0.210 -0.562 0.872 0.785 -0.227 RESID 65 (K): -2.449 -0.301 0.239 0.860 0.375 -0.219 RESID 66 (I): -0.350 -0.114 0.610 -0.229 0.861 -0.078 RESID 67 (I): 0.905 -0.118 -0.773 -2.228 -2.412 0.390 RESID 68 (R): 0.424 -0.823 -0.119 1.189 0.680 0.107 RESID 69 (R): -4.064 0.129 2.087 -0.289 -0.107 -0.858 RESID 70 (R): 5.993 -0.159 0.355 1.197 0.551 0.228 RESID 71 (L): -2.364 -0.008 -1.779 -1.234 0.940 0.014 RESID 72 (Q): 0.854 -0.024 0.266 0.353 -0.087 -0.273 RESID 73 (L): -2.929 0.057 1.019 0.122 0.267 -0.268 RESID 74 (N): 3.195 0.151 0.754 -0.940 -0.425 0.757 RESID 75 (A): 2.054 -0.274 0.339 0.420 -0.533 0.278 RESID 76 (N): -2.329 -0.078 0.359 -0.174 -0.646 0.062 RESID 77 (Q): 1.667 -0.261 0.654 0.433 0.567 -0.050 RESID 78 (A): 3.151 -0.383 0.742 1.379 -1.258 0.135 RESID 79 (F): 3.460 -0.627 -1.260 3.456 0.875 -0.574 RESID 80 (F): 9.199 0.038 3.956 0.092 -1.029 -0.358 RESID 81 (L): -2.497 -0.122 -0.272 -1.215 1.697 -0.120 RESID 82 (L): -1.667 0.144 0.855 0.937 -0.452 0.296 RESID 83 (V): 3.093 0.083 -0.610 -0.817 1.567 0.868 RESID 84 (N): -0.552 -0.093 0.249 -0.263 0.417 0.287 RESID 85 (G): -3.751 ----- 1.461 0.879 ----- 0.457 RESID 86 (H): -0.160 0.264 -0.024 0.194 -0.949 -0.231 RESID 87 (S): -2.303 0.242 1.584 -1.195 1.447 0.140 RESID 88 (M): 1.903 0.340 1.202 -0.676 0.116 1.007 RESID 89 (V): 1.497 -0.071 2.060 1.999 -3.803 0.931 RESID 90 (S): -0.062 -0.279 -0.316 1.467 -1.279 0.048 RESID 91 (V): -1.062 0.105 -0.020 -1.218 1.150 -0.482 RESID 92 (S): 0.802 0.212 -0.416 -1.738 -0.345 0.170 RESID 93 (T): -1.201 -0.068 ----- -0.504 1.627 -0.013 RESID 94 (P): ----- -0.165 1.281 0.273 0.147 ----- RESID 95 (I): 0.608 0.154 -0.653 0.276 -0.040 0.719 RESID 96 (S): 0.505 0.012 0.419 -1.032 -1.026 0.117 RESID 97 (E): 2.098 0.077 0.534 -0.282 0.330 -0.499 RESID 98 (V): 0.304 0.125 -0.315 -0.570 1.350 -0.593 RESID 99 (Y): -2.738 -0.071 -0.812 -0.029 0.304 0.570 RESID 100 (E): -2.601 -0.052 0.108 0.665 0.388 -0.841 RESID 101 (S): -5.361 0.072 1.248 0.061 0.702 -0.487 RESID 102 (E): -1.651 0.213 0.771 0.704 0.289 0.527 RESID 103 (K): -1.893 0.346 -1.735 0.520 0.684 0.295 RESID 104 (D): -0.919 0.205 -0.688 0.105 0.795 1.094 RESID 105 (E): 4.799 0.090 1.120 0.666 0.587 0.072 RESID 106 (D): 0.848 -0.467 -0.833 0.445 -1.026 1.845 RESID 107 (G): -1.049 ----- 1.152 -0.293 ----- 0.169 RESID 108 (F): 4.399 -0.514 0.241 2.648 -1.012 2.048 RESID 109 (L): -1.288 0.186 -0.819 -0.739 0.332 -0.792 RESID 110 (Y): -0.619 0.125 1.332 1.905 0.307 0.401 RESID 111 (M): -2.788 0.322 1.205 -0.683 -0.677 0.430 RESID 112 (V): 0.693 0.540 0.374 -0.968 0.826 -0.357 RESID 113 (Y): -1.412 0.503 0.023 -1.139 1.295 -0.257 RESID 114 (A): -3.121 -0.256 0.834 -0.648 2.309 -0.515 RESID 115 (S): -1.643 -0.381 -1.117 0.587 1.812 0.799 RESID 116 (Q): -8.550 0.172 -1.136 -2.292 1.377 -0.770 RESID 117 (E): -4.920 0.915 -0.198 -0.868 1.157 -0.474 RESID 118 (T): -0.905 0.045 -0.828 -0.585 1.909 -0.225 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 110 Average Difference: 0.386 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 121 Average Difference: 0.005 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 109 Average Difference: -0.099 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 117 Average Difference: -0.014 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 113 Average Difference: -0.247 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 111 Average Difference: -0.094 +/- 0.522 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.281 -0.945 RESID 2 (A): C 177.974 177.974 176.734 1.240 RESID 2 (A): CA 52.785 52.785 51.234 1.551 RESID 2 (A): CB 19.444 19.444 20.248 -0.804 RESID 3 (M): N 119.311 119.311 119.237 0.074 RESID 3 (M): HA 4.451 4.451 4.936 -0.485 RESID 3 (M): C 176.913 176.913 176.094 0.819 RESID 3 (M): CA 55.679 55.679 54.931 0.748 RESID 3 (M): CB 32.590 32.590 34.825 -2.235 RESID 3 (M): H 8.638 8.638 9.015 -0.377 RESID 4 (G): N 110.281 110.281 109.298 0.983 RESID 4 (G): C 174.180 174.180 173.346 0.834 RESID 4 (G): CA 45.495 45.495 44.566 0.929 RESID 4 (G): H 8.552 8.552 8.405 0.147 RESID 5 (K): N 120.818 120.818 120.601 0.217 RESID 5 (K): HA 4.509 4.509 4.188 0.321 RESID 5 (K): C 177.605 177.605 176.218 1.387 RESID 5 (K): CA 56.134 56.134 56.089 0.045 RESID 5 (K): CB 34.813 34.813 31.975 2.838 RESID 5 (K): H 8.133 8.133 8.261 -0.128 RESID 6 (T): N 114.781 114.781 114.693 0.088 RESID 6 (T): HA 4.421 4.421 4.343 0.078 RESID 6 (T): C 175.524 175.524 175.789 -0.265 RESID 6 (T): CA 61.127 61.127 61.143 -0.016 RESID 6 (T): CB 69.926 69.926 70.241 -0.315 RESID 6 (T): H 8.483 8.483 7.880 0.603 RESID 7 (F): N 125.552 125.552 119.892 5.660 RESID 7 (F): HA 4.005 4.005 4.110 -0.105 RESID 7 (F): C 177.397 177.397 176.737 0.660 RESID 7 (F): CA 63.393 63.393 60.773 2.619 RESID 7 (F): CB 39.567 39.567 38.139 1.428 RESID 7 (F): H 10.245 10.245 9.022 1.223 RESID 8 (K): N 114.053 114.053 118.698 -4.645 RESID 8 (K): HA 3.835 3.835 3.762 0.073 RESID 8 (K): C 175.520 175.520 179.234 -3.714 RESID 8 (K): CA 59.993 59.993 58.872 1.121 RESID 8 (K): CB 33.689 33.689 31.690 1.999 RESID 8 (K): H 8.775 8.775 6.557 2.218 RESID 9 (Q): N 113.516 113.516 117.387 -3.871 RESID 9 (Q): HA 4.149 4.149 4.025 0.124 RESID 9 (Q): C 177.615 177.615 177.539 0.076 RESID 9 (Q): CA 56.819 56.819 58.479 -1.660 RESID 9 (Q): CB 30.019 30.019 28.882 1.137 RESID 9 (Q): H 7.355 7.355 7.301 0.054 RESID 10 (R): N 118.294 118.294 115.759 2.535 RESID 10 (R): HA 4.302 4.302 4.235 0.067 RESID 10 (R): C 179.380 179.380 176.593 2.787 RESID 10 (R): CA 57.268 57.268 56.554 0.714 RESID 10 (R): CB 31.642 31.642 30.394 1.248 RESID 10 (R): H 7.936 7.936 7.714 0.222 RESID 11 (R): N 121.137 121.137 120.753 0.384 RESID 11 (R): HA 4.680 4.680 4.728 -0.048 RESID 11 (R): CA 53.453 53.453 53.766 -0.313 RESID 11 (R): CB 32.938 32.938 32.452 0.486 RESID 11 (R): H 7.390 7.390 7.462 -0.072 RESID 12 (T): N 116.819 116.819 120.854 -4.035 RESID 12 (T): HA 4.359 4.359 4.273 0.086 RESID 12 (T): C 174.989 174.989 175.657 -0.668 RESID 12 (T): CA 61.748 61.748 63.556 -1.808 RESID 12 (T): CB 71.068 71.068 69.637 1.431 RESID 12 (T): H 8.953 8.953 8.803 0.150 RESID 13 (F): N 123.200 123.200 123.739 -0.539 RESID 13 (F): HA 4.028 4.028 4.180 -0.152 RESID 13 (F): C 176.029 176.029 176.912 -0.883 RESID 13 (F): CA 62.864 62.864 62.785 0.079 RESID 13 (F): CB 39.560 39.560 39.249 0.311 RESID 13 (F): H 9.284 9.284 8.850 0.434 RESID 14 (E): N 115.414 115.414 118.364 -2.950 RESID 14 (E): HA 3.794 3.794 4.059 -0.265 RESID 14 (E): C 180.081 180.081 179.114 0.967 RESID 14 (E): CA 60.619 60.619 59.977 0.642 RESID 14 (E): CB 28.852 28.852 28.411 0.441 RESID 14 (E): H 8.973 8.973 8.858 0.115 RESID 15 (Q): N 119.276 119.276 118.778 0.498 RESID 15 (Q): HA 4.000 4.000 4.069 -0.069 RESID 15 (Q): C 177.978 177.978 178.760 -0.782 RESID 15 (Q): CA 58.835 58.835 58.940 -0.105 RESID 15 (Q): CB 29.370 29.370 28.102 1.268 RESID 15 (Q): H 7.756 7.756 8.705 -0.949 RESID 16 (R): N 121.336 121.336 119.481 1.855 RESID 16 (R): HA 4.270 4.270 4.221 0.049 RESID 16 (R): C 177.416 177.416 178.804 -1.388 RESID 16 (R): CA 61.375 61.375 59.651 1.724 RESID 16 (R): CB 30.605 30.605 30.398 0.207 RESID 16 (R): H 8.645 8.645 7.751 0.894 RESID 17 (V): N 117.630 117.630 120.195 -2.565 RESID 17 (V): HA 3.857 3.857 3.582 0.275 RESID 17 (V): C 179.748 179.748 178.123 1.625 RESID 17 (V): CA 65.726 65.726 66.433 -0.708 RESID 17 (V): CB 32.194 32.194 31.643 0.551 RESID 17 (V): H 8.373 8.373 8.076 0.297 RESID 18 (E): N 120.864 120.864 119.901 0.963 RESID 18 (E): HA 4.302 4.302 3.939 0.363 RESID 18 (E): C 177.728 177.728 178.837 -1.109 RESID 18 (E): CA 58.486 58.486 60.136 -1.650 RESID 18 (E): CB 29.382 29.382 29.450 -0.068 RESID 18 (E): H 7.368 7.368 8.664 -1.296 RESID 19 (D): N 121.425 121.425 120.066 1.359 RESID 19 (D): HA 4.434 4.434 4.480 -0.046 RESID 19 (D): C 179.978 179.978 178.816 1.162 RESID 19 (D): CA 57.422 57.422 57.405 0.017 RESID 19 (D): CB 41.287 41.287 40.859 0.428 RESID 19 (D): H 8.671 8.671 7.871 0.800 RESID 20 (V): N 119.730 119.730 120.461 -0.731 RESID 20 (V): HA 3.205 3.205 3.527 -0.322 RESID 20 (V): C 176.284 176.284 177.055 -0.771 RESID 20 (V): CA 66.315 66.315 65.635 0.681 RESID 20 (V): CB 31.107 31.107 31.203 -0.096 RESID 20 (V): H 7.999 7.999 7.703 0.296 RESID 21 (R): N 121.455 121.455 119.825 1.630 RESID 21 (R): HA 3.814 3.814 3.920 -0.106 RESID 21 (R): C 180.120 180.120 178.609 1.511 RESID 21 (R): CA 59.830 59.830 58.940 0.890 RESID 21 (R): CB 29.946 29.946 29.187 0.759 RESID 21 (R): H 8.098 8.098 8.214 -0.116 RESID 22 (L): N 117.826 117.826 121.262 -3.436 RESID 22 (L): HA 4.049 4.049 4.035 0.014 RESID 22 (L): C 180.115 180.115 178.492 1.623 RESID 22 (L): CA 57.790 57.790 57.880 -0.090 RESID 22 (L): CB 42.142 42.142 41.754 0.388 RESID 22 (L): H 8.207 8.207 7.840 0.367 RESID 23 (I): N 121.450 121.450 119.067 2.383 RESID 23 (I): HA 4.013 4.013 3.678 0.335 RESID 23 (I): C 178.149 178.149 178.396 -0.247 RESID 23 (I): CA 62.171 62.171 64.167 -1.996 RESID 23 (I): CB 38.106 38.106 36.679 1.427 RESID 23 (I): H 8.105 8.105 7.988 0.117 RESID 24 (R): N 121.139 121.139 118.604 2.535 RESID 24 (R): HA 3.987 3.987 4.099 -0.112 RESID 24 (R): C 178.702 178.702 179.027 -0.325 RESID 24 (R): CA 57.718 57.718 58.943 -1.225 RESID 24 (R): CB 28.769 28.769 29.675 -0.906 RESID 24 (R): H 8.601 8.601 8.462 0.139 RESID 25 (E): N 118.054 118.054 119.452 -1.398 RESID 25 (E): HA 4.026 4.026 4.156 -0.130 RESID 25 (E): C 178.492 178.492 178.256 0.236 RESID 25 (E): CA 58.780 58.780 58.443 0.337 RESID 25 (E): CB 30.001 30.001 29.541 0.460 RESID 25 (E): H 7.423 7.423 7.771 -0.348 RESID 26 (Q): N 116.350 116.350 116.647 -0.297 RESID 26 (Q): HA 3.936 3.936 4.034 -0.098 RESID 26 (Q): C 176.305 176.305 176.813 -0.508 RESID 26 (Q): CA 57.503 57.503 57.303 0.200 RESID 26 (Q): CB 30.207 30.207 29.261 0.946 RESID 26 (Q): H 7.524 7.524 7.819 -0.295 RESID 27 (H): N 116.017 116.017 118.053 -2.036 RESID 27 (H): HA 4.930 4.930 5.159 -0.229 RESID 27 (H): CA 53.054 53.054 52.461 0.593 RESID 27 (H): CB 30.747 30.747 30.447 0.300 RESID 27 (H): H 8.284 8.284 8.135 0.149 RESID 28 (P): HA 4.581 4.581 4.684 -0.103 RESID 28 (P): CA 64.919 64.919 63.940 0.979 RESID 28 (P): CB 32.455 32.455 31.970 0.485 RESID 29 (T): N 107.011 107.011 106.141 0.870 RESID 29 (T): HA 4.599 4.599 4.556 0.043 RESID 29 (T): C 172.884 172.884 173.869 -0.985 RESID 29 (T): CA 60.810 60.810 61.561 -0.751 RESID 29 (T): CB 68.531 68.531 68.967 -0.436 RESID 29 (T): H 7.890 7.890 8.112 -0.222 RESID 30 (K): N 117.679 117.679 121.236 -3.557 RESID 30 (K): HA 4.858 4.858 4.979 -0.121 RESID 30 (K): C 174.310 174.310 174.898 -0.588 RESID 30 (K): CA 53.751 53.751 54.144 -0.393 RESID 30 (K): CB 35.804 35.804 36.435 -0.631 RESID 30 (K): H 7.441 7.441 7.734 -0.293 RESID 31 (I): N 122.849 122.849 122.261 0.588 RESID 31 (I): HA 4.105 4.105 4.497 -0.392 RESID 31 (I): CA 54.801 54.801 58.276 -3.475 RESID 31 (I): CB 38.265 38.265 39.459 -1.194 RESID 31 (I): H 9.304 9.304 9.018 0.286 RESID 32 (P): HA 5.159 5.159 4.742 0.417 RESID 32 (P): C 174.164 174.164 175.566 -1.402 RESID 32 (P): CA 61.503 61.503 62.331 -0.828 RESID 32 (P): CB 31.145 31.145 31.163 -0.018 RESID 33 (V): N 125.606 125.606 125.845 -0.239 RESID 33 (V): HA 5.213 5.213 5.141 0.072 RESID 33 (V): C 173.654 173.654 173.831 -0.177 RESID 33 (V): CA 60.044 60.044 59.389 0.655 RESID 33 (V): CB 35.604 35.604 36.292 -0.688 RESID 33 (V): H 9.424 9.424 8.550 0.874 RESID 34 (I): N 128.241 128.241 127.185 1.056 RESID 34 (I): HA 4.833 4.833 4.476 0.357 RESID 34 (I): C 175.605 175.605 174.349 1.256 RESID 34 (I): CA 56.765 56.765 58.351 -1.586 RESID 34 (I): CB 36.799 36.799 38.014 -1.215 RESID 34 (I): H 8.721 8.721 9.078 -0.357 RESID 35 (I): N 125.650 125.650 127.773 -2.123 RESID 35 (I): HA 4.836 4.836 4.763 0.073 RESID 35 (I): C 174.887 174.887 174.340 0.547 RESID 35 (I): CA 60.945 60.945 59.823 1.122 RESID 35 (I): CB 39.210 39.210 40.943 -1.733 RESID 35 (I): H 9.034 9.034 8.992 0.042 RESID 36 (E): N 122.657 122.657 125.344 -2.687 RESID 36 (E): HA 4.861 4.861 4.799 0.062 RESID 36 (E): C 173.848 173.848 174.357 -0.509 RESID 36 (E): CA 53.932 53.932 54.102 -0.170 RESID 36 (E): CB 35.282 35.282 34.092 1.190 RESID 36 (E): H 8.303 8.303 8.675 -0.372 RESID 37 (R): N 123.228 123.228 123.816 -0.588 RESID 37 (R): HA 2.726 2.726 2.982 -0.256 RESID 37 (R): C 176.359 176.359 175.572 0.787 RESID 37 (R): CA 56.359 56.359 56.195 0.164 RESID 37 (R): CB 31.341 31.341 30.768 0.573 RESID 37 (R): H 8.856 8.856 8.436 0.420 RESID 38 (Y): N 128.981 128.981 127.982 0.999 RESID 38 (Y): HA 4.352 4.352 4.196 0.156 RESID 38 (Y): C 177.316 177.316 176.267 1.049 RESID 38 (Y): CA 57.712 57.712 57.874 -0.162 RESID 38 (Y): CB 39.472 39.472 39.808 -0.336 RESID 38 (Y): H 8.628 8.628 8.258 0.370 RESID 39 (K): N 130.635 130.635 127.132 3.503 RESID 39 (K): HA 3.822 3.822 3.801 0.021 RESID 39 (K): CA 58.887 58.887 58.282 0.605 RESID 39 (K): CB 31.771 31.771 31.972 -0.201 RESID 39 (K): H 8.594 8.594 8.440 0.154 RESID 40 (G): C 173.447 173.447 174.128 -0.681 RESID 40 (G): CA 44.663 44.663 43.985 0.678 RESID 40 (G): H 5.188 5.188 6.382 -1.194 RESID 41 (E): N 122.836 122.836 120.746 2.090 RESID 41 (E): HA 4.257 4.257 4.264 -0.007 RESID 41 (E): C 176.524 176.524 176.262 0.262 RESID 41 (E): CA 56.525 56.525 56.591 -0.066 RESID 41 (E): CB 30.985 30.985 29.555 1.431 RESID 41 (E): H 7.380 7.380 7.668 -0.288 RESID 42 (K): N 124.040 124.040 125.970 -1.930 RESID 42 (K): HA 4.675 4.675 4.467 0.208 RESID 42 (K): C 177.538 177.538 176.867 0.671 RESID 42 (K): CA 55.840 55.840 56.644 -0.804 RESID 42 (K): CB 34.979 34.979 32.921 2.058 RESID 42 (K): H 9.034 9.034 8.462 0.572 RESID 43 (Q): N 119.259 119.259 117.671 1.588 RESID 43 (Q): HA 4.542 4.542 4.433 0.109 RESID 43 (Q): C 177.336 177.336 176.227 1.109 RESID 43 (Q): CA 57.673 57.673 56.375 1.298 RESID 43 (Q): CB 30.782 30.782 30.422 0.360 RESID 43 (Q): H 8.435 8.435 9.073 -0.638 RESID 44 (L): N 120.760 120.760 124.121 -3.361 RESID 44 (L): HA 4.695 4.695 4.834 -0.139 RESID 44 (L): CA 53.245 53.245 52.641 0.604 RESID 44 (L): CB 43.596 43.596 41.628 1.968 RESID 44 (L): H 9.126 9.126 8.309 0.817 RESID 45 (P): HA 4.717 4.717 4.523 0.194 RESID 45 (P): C 175.797 175.797 175.868 -0.071 RESID 45 (P): CA 62.111 62.111 62.334 -0.223 RESID 45 (P): CB 32.592 32.592 32.356 0.236 RESID 46 (V): N 119.052 119.052 119.877 -0.825 RESID 46 (V): HA 3.867 3.867 4.410 -0.543 RESID 46 (V): C 175.640 175.640 176.528 -0.888 RESID 46 (V): CA 62.944 62.944 61.223 1.721 RESID 46 (V): CB 32.799 32.799 33.406 -0.607 RESID 46 (V): H 8.543 8.543 8.081 0.462 RESID 47 (L): N 130.203 130.203 126.740 3.463 RESID 47 (L): HA 4.309 4.309 4.539 -0.230 RESID 47 (L): C 176.198 176.198 177.421 -1.223 RESID 47 (L): CA 55.006 55.006 55.004 0.002 RESID 47 (L): CB 43.832 43.832 42.676 1.156 RESID 47 (L): H 7.799 7.799 8.586 -0.787 RESID 48 (D): N 122.403 122.403 119.774 2.629 RESID 48 (D): HA 4.263 4.263 4.563 -0.300 RESID 48 (D): C 175.294 175.294 175.559 -0.265 RESID 48 (D): CA 55.832 55.832 56.060 -0.228 RESID 48 (D): CB 40.184 40.184 41.369 -1.185 RESID 48 (D): H 8.780 8.780 8.509 0.271 RESID 49 (K): N 119.569 119.569 116.706 2.863 RESID 49 (K): HA 4.585 4.585 4.463 0.122 RESID 49 (K): C 174.678 174.678 175.798 -1.120 RESID 49 (K): CA 53.652 53.652 55.085 -1.433 RESID 49 (K): CB 35.945 35.945 34.363 1.582 RESID 49 (K): H 7.280 7.280 7.498 -0.218 RESID 50 (T): N 110.862 110.862 109.951 0.911 RESID 50 (T): HA 4.811 4.811 4.662 0.149 RESID 50 (T): C 172.425 172.425 174.254 -1.829 RESID 50 (T): CA 62.645 62.645 62.578 0.067 RESID 50 (T): CB 71.648 71.648 70.204 1.444 RESID 50 (T): H 8.042 8.042 8.171 -0.129 RESID 51 (K): N 120.008 120.008 122.383 -2.375 RESID 51 (K): HA 4.625 4.625 4.537 0.088 RESID 51 (K): C 175.082 175.082 175.852 -0.770 RESID 51 (K): CA 54.704 54.704 56.810 -2.106 RESID 51 (K): CB 32.376 32.376 32.900 -0.524 RESID 51 (K): H 7.119 7.119 7.616 -0.497 RESID 52 (F): N 122.640 122.640 123.973 -1.333 RESID 52 (F): HA 5.337 5.337 4.719 0.618 RESID 52 (F): C 174.213 174.213 173.900 0.313 RESID 52 (F): CA 56.611 56.611 56.566 0.045 RESID 52 (F): CB 43.140 43.140 43.057 0.083 RESID 52 (F): H 9.709 9.709 9.160 0.549 RESID 53 (L): N 122.157 122.157 122.217 -0.060 RESID 53 (L): HA 4.947 4.947 5.188 -0.241 RESID 53 (L): C 175.769 175.769 175.626 0.143 RESID 53 (L): CA 52.957 52.957 53.703 -0.746 RESID 53 (L): CB 44.415 44.415 44.165 0.250 RESID 53 (L): H 8.959 8.959 8.336 0.623 RESID 54 (V): N 124.919 124.919 124.751 0.168 RESID 54 (V): HA 4.559 4.559 4.592 -0.033 RESID 54 (V): CA 59.130 59.130 58.244 0.886 RESID 54 (V): CB 34.968 34.968 34.647 0.321 RESID 54 (V): H 8.922 8.922 8.671 0.251 RESID 55 (P): HA 4.441 4.441 4.866 -0.425 RESID 55 (P): C 176.594 176.594 177.815 -1.221 RESID 55 (P): CA 64.315 64.315 62.106 2.208 RESID 55 (P): CB 32.665 32.665 32.119 0.546 RESID 56 (D): N 120.522 120.522 123.297 -2.775 RESID 56 (D): HA 3.862 3.862 4.284 -0.422 RESID 56 (D): C 175.809 175.809 176.628 -0.819 RESID 56 (D): CA 56.749 56.749 56.880 -0.131 RESID 56 (D): CB 40.510 40.510 40.342 0.168 RESID 56 (D): H 8.347 8.347 8.429 -0.082 RESID 57 (H): N 113.482 113.482 114.987 -1.505 RESID 57 (H): HA 4.720 4.720 4.703 0.017 RESID 57 (H): C 176.507 176.507 174.976 1.531 RESID 57 (H): CA 55.589 55.589 56.075 -0.486 RESID 57 (H): CB 30.643 30.643 30.057 0.586 RESID 57 (H): H 7.557 7.557 8.195 -0.638 RESID 58 (V): N 123.279 123.279 122.182 1.097 RESID 58 (V): HA 3.836 3.836 4.217 -0.381 RESID 58 (V): C 175.019 175.019 174.662 0.357 RESID 58 (V): CA 62.823 62.823 60.519 2.304 RESID 58 (V): CB 32.310 32.310 33.953 -1.643 RESID 58 (V): H 7.345 7.345 7.456 -0.111 RESID 59 (N): N 123.781 123.781 119.575 4.206 RESID 59 (N): HA 5.126 5.126 5.001 0.125 RESID 59 (N): C 176.558 176.558 176.387 0.171 RESID 59 (N): CA 51.485 51.485 51.346 0.139 RESID 59 (N): CB 40.107 40.107 40.486 -0.379 RESID 59 (N): H 8.735 8.735 8.099 0.636 RESID 60 (M): N 117.453 117.453 118.437 -0.984 RESID 60 (M): HA 4.395 4.395 4.120 0.275 RESID 60 (M): C 178.144 178.144 178.296 -0.152 RESID 60 (M): CA 57.097 57.097 57.636 -0.539 RESID 60 (M): CB 30.140 30.140 30.962 -0.822 RESID 60 (M): H 8.227 8.227 8.312 -0.085 RESID 61 (S): N 114.216 114.216 115.460 -1.244 RESID 61 (S): HA 4.111 4.111 4.111 -0.000 RESID 61 (S): C 177.335 177.335 177.044 0.291 RESID 61 (S): CA 61.590 61.590 62.455 -0.865 RESID 61 (S): CB 62.402 62.402 62.853 -0.451 RESID 61 (S): H 8.464 8.464 8.575 -0.111 RESID 62 (E): N 123.004 123.004 120.926 2.078 RESID 62 (E): HA 4.047 4.047 4.107 -0.060 RESID 62 (E): C 178.686 178.686 178.932 -0.246 RESID 62 (E): CA 58.625 58.625 58.800 -0.175 RESID 62 (E): CB 29.654 29.654 29.355 0.298 RESID 62 (E): H 7.994 7.994 7.602 0.392 RESID 63 (L): N 120.818 120.818 121.897 -1.079 RESID 63 (L): HA 3.965 3.965 4.035 -0.070 RESID 63 (L): C 178.046 178.046 178.814 -0.768 RESID 63 (L): CA 57.920 57.920 58.065 -0.145 RESID 63 (L): CB 41.624 41.624 41.378 0.246 RESID 63 (L): H 8.130 8.130 7.778 0.352 RESID 64 (I): N 118.528 118.528 119.486 -0.958 RESID 64 (I): HA 3.369 3.369 3.616 -0.247 RESID 64 (I): C 177.127 177.127 177.892 -0.765 RESID 64 (I): CA 66.678 66.678 64.357 2.321 RESID 64 (I): CB 38.444 38.444 36.333 2.111 RESID 64 (I): H 8.488 8.488 8.692 -0.204 RESID 65 (K): N 118.336 118.336 121.150 -2.814 RESID 65 (K): HA 3.701 3.701 3.944 -0.243 RESID 65 (K): C 179.291 179.291 179.100 0.191 RESID 65 (K): CA 60.440 60.440 60.016 0.424 RESID 65 (K): CB 32.371 32.371 32.234 0.137 RESID 65 (K): H 7.347 7.347 7.587 -0.240 RESID 66 (I): N 120.171 120.171 120.887 -0.716 RESID 66 (I): HA 3.578 3.578 3.703 -0.125 RESID 66 (I): C 178.873 178.873 178.203 0.670 RESID 66 (I): CA 65.160 65.160 65.323 -0.163 RESID 66 (I): CB 38.633 38.633 37.826 0.807 RESID 66 (I): H 7.901 7.901 7.944 -0.043 RESID 67 (I): N 121.185 121.185 120.268 0.917 RESID 67 (I): HA 3.446 3.446 3.596 -0.150 RESID 67 (I): C 177.150 177.150 177.981 -0.831 RESID 67 (I): CA 62.806 62.806 64.545 -1.739 RESID 67 (I): CB 34.995 34.995 37.240 -2.245 RESID 67 (I): H 8.290 8.290 8.077 0.213 RESID 68 (R): N 119.173 119.173 118.998 0.175 RESID 68 (R): HA 2.931 2.931 3.808 -0.877 RESID 68 (R): C 178.496 178.496 178.660 -0.164 RESID 68 (R): CA 60.636 60.636 59.515 1.121 RESID 68 (R): CB 30.440 30.440 29.859 0.581 RESID 68 (R): H 8.438 8.438 8.141 0.297 RESID 69 (R): N 116.511 116.511 120.072 -3.561 RESID 69 (R): HA 4.134 4.134 3.958 0.176 RESID 69 (R): C 180.262 180.262 178.613 1.649 RESID 69 (R): CA 58.707 58.707 59.059 -0.352 RESID 69 (R): CB 29.953 29.953 30.108 -0.155 RESID 69 (R): H 7.497 7.497 8.353 -0.856 RESID 70 (R): N 123.297 123.297 117.889 5.408 RESID 70 (R): HA 4.016 4.016 4.134 -0.118 RESID 70 (R): C 178.700 178.700 178.350 0.350 RESID 70 (R): CA 59.460 59.460 58.446 1.014 RESID 70 (R): CB 30.312 30.312 29.680 0.632 RESID 70 (R): H 8.075 8.075 7.845 0.230 RESID 71 (L): N 116.829 116.829 119.707 -2.878 RESID 71 (L): HA 4.065 4.065 4.215 -0.150 RESID 71 (L): C 174.956 174.956 176.077 -1.121 RESID 71 (L): CA 55.126 55.126 55.448 -0.322 RESID 71 (L): CB 43.246 43.246 42.578 0.667 RESID 71 (L): H 7.719 7.719 7.809 -0.090 RESID 72 (Q): N 114.991 114.991 114.723 0.268 RESID 72 (Q): HA 3.836 3.836 3.847 -0.011 RESID 72 (Q): C 175.683 175.683 175.041 0.642 RESID 72 (Q): CA 56.325 56.325 56.198 0.127 RESID 72 (Q): CB 26.004 26.004 25.803 0.201 RESID 72 (Q): H 7.744 7.744 7.548 0.196 RESID 73 (L): N 115.045 115.045 118.992 -3.947 RESID 73 (L): HA 4.236 4.236 4.110 0.126 RESID 73 (L): C 178.762 178.762 176.948 1.814 RESID 73 (L): CA 54.386 54.386 55.343 -0.957 RESID 73 (L): CB 42.091 42.091 42.235 -0.144 RESID 73 (L): H 7.500 7.500 7.362 0.138 RESID 74 (N): N 121.700 121.700 122.671 -0.971 RESID 74 (N): HA 4.690 4.690 4.569 0.121 RESID 74 (N): C 176.617 176.617 175.466 1.151 RESID 74 (N): CA 52.685 52.685 53.755 -1.070 RESID 74 (N): CB 39.598 39.598 39.047 0.551 RESID 74 (N): H 9.045 9.045 8.476 0.569 RESID 75 (A): N 123.952 123.952 121.416 2.536 RESID 75 (A): HA 3.964 3.964 4.319 -0.355 RESID 75 (A): C 178.131 178.131 177.234 0.897 RESID 75 (A): CA 54.868 54.868 53.356 1.512 RESID 75 (A): CB 18.718 18.718 19.808 -1.090 RESID 75 (A): H 8.784 8.784 8.425 0.359 RESID 76 (N): N 112.295 112.295 116.022 -3.727 RESID 76 (N): HA 4.580 4.580 4.659 -0.079 RESID 76 (N): C 175.448 175.448 174.603 0.845 RESID 76 (N): CA 53.214 53.214 53.443 -0.229 RESID 76 (N): CB 38.320 38.320 38.549 -0.229 RESID 76 (N): H 8.391 8.391 8.327 0.064 RESID 77 (Q): N 120.577 120.577 118.940 1.637 RESID 77 (Q): HA 4.273 4.273 4.502 -0.229 RESID 77 (Q): C 175.045 175.045 173.578 1.467 RESID 77 (Q): CA 55.805 55.805 55.090 0.715 RESID 77 (Q): CB 30.157 30.157 31.176 -1.019 RESID 77 (Q): H 7.552 7.552 7.404 0.148 RESID 78 (A): N 130.670 130.670 124.729 5.941 RESID 78 (A): HA 4.171 4.171 4.564 -0.393 RESID 78 (A): C 176.512 176.512 175.619 0.893 RESID 78 (A): CA 52.842 52.842 51.636 1.206 RESID 78 (A): CB 20.060 20.060 20.979 -0.919 RESID 78 (A): H 8.799 8.799 8.463 0.336 RESID 79 (F): N 119.325 119.325 116.772 2.553 RESID 79 (F): HA 4.434 4.434 4.803 -0.369 RESID 79 (F): C 171.726 171.726 172.646 -0.920 RESID 79 (F): CA 59.145 59.145 56.286 2.859 RESID 79 (F): CB 42.171 42.171 40.632 1.539 RESID 79 (F): H 7.664 7.664 8.122 -0.458 RESID 80 (F): N 126.314 126.314 116.750 9.564 RESID 80 (F): HA 4.392 4.392 4.391 0.001 RESID 80 (F): C 177.169 177.169 172.846 4.323 RESID 80 (F): CA 56.653 56.653 56.731 -0.078 RESID 80 (F): CB 41.933 41.933 43.196 -1.263 RESID 80 (F): H 8.508 8.508 8.270 0.238 RESID 81 (L): N 121.426 121.426 121.929 -0.503 RESID 81 (L): HA 4.851 4.851 4.918 -0.067 RESID 81 (L): C 174.488 174.488 175.023 -0.535 RESID 81 (L): CA 53.197 53.197 54.232 -1.035 RESID 81 (L): CB 45.100 45.100 44.600 0.500 RESID 81 (L): H 8.229 8.229 8.365 -0.136 RESID 82 (L): N 125.155 125.155 127.109 -1.954 RESID 82 (L): HA 4.833 4.833 4.570 0.263 RESID 82 (L): C 177.166 177.166 175.746 1.420 RESID 82 (L): CA 54.197 54.197 54.050 0.147 RESID 82 (L): CB 43.442 43.442 43.968 -0.526 RESID 82 (L): H 9.400 9.400 9.148 0.252 RESID 83 (V): N 123.886 123.886 121.230 2.656 RESID 83 (V): HA 4.379 4.379 4.560 -0.181 RESID 83 (V): C 175.810 175.810 176.578 -0.768 RESID 83 (V): CA 61.677 61.677 61.602 0.075 RESID 83 (V): CB 33.758 33.758 31.930 1.828 RESID 83 (V): H 8.721 8.721 8.705 0.016 RESID 84 (N): N 126.474 126.474 126.108 0.366 RESID 84 (N): HA 4.396 4.396 4.564 -0.168 RESID 84 (N): C 175.164 175.164 175.257 -0.093 RESID 84 (N): CA 54.738 54.738 55.267 -0.529 RESID 84 (N): CB 37.950 37.950 37.968 -0.018 RESID 84 (N): H 9.707 9.707 9.452 0.255 RESID 85 (G): N 101.296 101.296 104.452 -3.156 RESID 85 (G): C 173.680 173.680 173.391 0.289 RESID 85 (G): CA 45.603 45.603 44.853 0.750 RESID 85 (G): H 8.644 8.644 8.301 0.343 RESID 86 (H): N 117.238 117.238 119.192 -1.954 RESID 86 (H): HA 5.017 5.017 4.781 0.236 RESID 86 (H): C 173.841 173.841 174.067 -0.226 RESID 86 (H): CA 53.796 53.796 54.665 -0.869 RESID 86 (H): CB 31.280 31.280 31.970 -0.690 RESID 86 (H): H 7.918 7.918 8.403 -0.485 RESID 87 (S): N 118.179 118.179 121.540 -3.361 RESID 87 (S): HA 4.699 4.699 4.540 0.159 RESID 87 (S): C 175.904 175.904 174.594 1.310 RESID 87 (S): CA 58.271 58.271 58.141 0.130 RESID 87 (S): CB 63.735 63.735 61.708 2.027 RESID 87 (S): H 8.977 8.977 8.898 0.079 RESID 88 (M): N 125.472 125.472 123.202 2.270 RESID 88 (M): HA 4.830 4.830 4.792 0.038 RESID 88 (M): C 176.419 176.419 174.274 2.145 RESID 88 (M): CA 54.899 54.899 54.604 0.295 RESID 88 (M): CB 33.336 33.336 33.367 -0.031 RESID 88 (M): H 9.184 9.184 7.937 1.247 RESID 89 (V): N 120.747 120.747 120.864 -0.117 RESID 89 (V): HA 4.232 4.232 4.338 -0.106 RESID 89 (V): C 175.958 175.958 175.591 0.367 RESID 89 (V): CA 63.154 63.154 61.490 1.663 RESID 89 (V): CB 31.878 31.878 33.708 -1.830 RESID 89 (V): H 8.233 8.233 7.735 0.498 RESID 90 (S): N 117.362 117.362 121.474 -4.112 RESID 90 (S): HA 4.590 4.590 4.571 0.019 RESID 90 (S): C 175.741 175.741 176.076 -0.335 RESID 90 (S): CA 57.717 57.717 57.622 0.095 RESID 90 (S): CB 63.223 63.223 64.237 -1.014 RESID 90 (S): H 8.482 8.482 8.607 -0.125 RESID 91 (V): N 120.466 120.466 123.578 -3.112 RESID 91 (V): HA 4.047 4.047 3.871 0.176 RESID 91 (V): C 176.329 176.329 176.049 0.280 RESID 91 (V): CA 63.492 63.492 64.323 -0.831 RESID 91 (V): CB 32.568 32.568 31.530 1.038 RESID 91 (V): H 8.188 8.188 8.749 -0.561 RESID 92 (S): N 116.398 116.398 113.554 2.844 RESID 92 (S): HA 4.636 4.636 4.637 -0.001 RESID 92 (S): C 174.159 174.159 174.244 -0.085 RESID 92 (S): CA 57.805 57.805 57.965 -0.160 RESID 92 (S): CB 63.046 63.046 63.563 -0.517 RESID 92 (S): H 8.370 8.370 8.169 0.201 RESID 93 (T): N 119.211 119.211 120.261 -1.050 RESID 93 (T): HA 4.484 4.484 4.677 -0.193 RESID 93 (T): CA 60.884 60.884 61.002 -0.118 RESID 93 (T): CB 70.609 70.609 69.251 1.358 RESID 93 (T): H 7.416 7.416 7.620 -0.204 RESID 94 (P): HA 4.440 4.440 4.513 -0.073 RESID 94 (P): C 178.775 178.775 177.454 1.321 RESID 94 (P): CA 62.943 62.943 62.444 0.499 RESID 94 (P): CB 32.649 32.649 32.327 0.322 RESID 95 (I): N 124.174 124.174 124.631 -0.457 RESID 95 (I): HA 3.949 3.949 3.715 0.234 RESID 95 (I): C 176.498 176.498 177.065 -0.567 RESID 95 (I): CA 63.904 63.904 63.914 -0.010 RESID 95 (I): CB 38.182 38.182 38.177 0.005 RESID 95 (I): H 9.305 9.305 8.108 1.197 RESID 96 (S): N 116.920 116.920 115.046 1.874 RESID 96 (S): HA 4.029 4.029 4.193 -0.164 RESID 96 (S): C 176.574 176.574 176.300 0.274 RESID 96 (S): CA 61.356 61.356 62.370 -1.014 RESID 96 (S): CB 61.723 61.723 63.001 -1.278 RESID 96 (S): H 8.335 8.335 8.644 -0.309 RESID 97 (E): N 123.255 123.255 121.205 2.050 RESID 97 (E): HA 4.278 4.278 4.183 0.095 RESID 97 (E): C 179.716 179.716 178.860 0.856 RESID 97 (E): CA 58.792 58.792 58.997 -0.205 RESID 97 (E): CB 29.562 29.562 29.269 0.293 RESID 97 (E): H 7.376 7.376 7.741 -0.365 RESID 98 (V): N 121.137 121.137 120.555 0.582 RESID 98 (V): HA 3.802 3.802 3.745 0.057 RESID 98 (V): C 177.637 177.637 178.056 -0.419 RESID 98 (V): CA 65.824 65.824 66.555 -0.731 RESID 98 (V): CB 32.154 32.154 30.933 1.221 RESID 98 (V): H 7.387 7.387 7.898 -0.511 RESID 99 (Y): N 118.927 118.927 121.787 -2.860 RESID 99 (Y): HA 3.990 3.990 4.143 -0.153 RESID 99 (Y): C 176.081 176.081 176.932 -0.851 RESID 99 (Y): CA 62.223 62.223 60.142 2.080 RESID 99 (Y): CB 38.982 38.982 38.190 0.792 RESID 99 (Y): H 9.048 9.048 8.479 0.569 RESID 100 (E): N 113.894 113.894 116.804 -2.910 RESID 100 (E): HA 3.846 3.846 3.871 -0.025 RESID 100 (E): C 177.989 177.989 178.519 -0.530 RESID 100 (E): CA 59.087 59.087 58.542 0.545 RESID 100 (E): CB 29.382 29.382 28.880 0.502 RESID 100 (E): H 7.422 7.422 8.007 -0.585 RESID 101 (S): N 108.991 108.991 114.979 -5.988 RESID 101 (S): HA 4.524 4.524 4.421 0.103 RESID 101 (S): C 176.628 176.628 175.710 0.918 RESID 101 (S): CA 60.349 60.349 60.777 -0.428 RESID 101 (S): CB 64.741 64.741 63.955 0.786 RESID 101 (S): H 7.424 7.424 7.893 -0.469 RESID 102 (E): N 116.533 116.533 118.868 -2.335 RESID 102 (E): HA 4.744 4.744 4.592 0.152 RESID 102 (E): C 176.774 176.774 176.157 0.617 RESID 102 (E): CA 55.581 55.581 54.402 1.179 RESID 102 (E): CB 30.697 30.697 29.856 0.841 RESID 102 (E): H 8.487 8.487 8.204 0.283 RESID 103 (K): N 118.370 118.370 119.920 -1.550 RESID 103 (K): HA 4.178 4.178 4.154 0.024 RESID 103 (K): C 175.018 175.018 176.724 -1.706 RESID 103 (K): CA 57.329 57.329 57.102 0.227 RESID 103 (K): CB 32.186 32.186 31.578 0.608 RESID 103 (K): H 7.831 7.831 7.724 0.107 RESID 104 (D): N 123.500 123.500 124.946 -1.446 RESID 104 (D): HA 4.755 4.755 4.544 0.211 RESID 104 (D): C 177.383 177.383 178.027 -0.644 RESID 104 (D): CA 53.846 53.846 53.899 -0.053 RESID 104 (D): CB 43.411 43.411 42.795 0.616 RESID 104 (D): H 9.041 9.041 8.243 0.798 RESID 105 (E): N 125.448 125.448 121.451 3.997 RESID 105 (E): HA 4.180 4.180 4.137 0.043 RESID 105 (E): C 177.519 177.519 176.660 0.859 RESID 105 (E): CA 59.529 59.529 58.965 0.564 RESID 105 (E): CB 30.044 30.044 29.538 0.506 RESID 105 (E): H 8.906 8.906 8.859 0.047 RESID 106 (D): N 118.824 118.824 118.768 0.056 RESID 106 (D): HA 4.179 4.179 4.494 -0.315 RESID 106 (D): C 176.223 176.223 176.631 -0.408 RESID 106 (D): CA 54.756 54.756 55.797 -1.040 RESID 106 (D): CB 39.999 39.999 41.285 -1.286 RESID 106 (D): H 10.036 10.036 8.287 1.749 RESID 107 (G): N 105.866 105.866 104.761 1.105 RESID 107 (G): C 175.136 175.136 173.506 1.630 RESID 107 (G): CA 45.222 45.222 45.055 0.167 RESID 107 (G): H 8.001 8.001 8.034 -0.033 RESID 108 (F): N 123.820 123.820 119.477 4.343 RESID 108 (F): HA 4.662 4.662 5.232 -0.570 RESID 108 (F): C 174.899 174.899 174.658 0.241 RESID 108 (F): CA 60.238 60.238 57.790 2.448 RESID 108 (F): CB 40.365 40.365 41.438 -1.073 RESID 108 (F): H 9.912 9.912 7.613 2.299 RESID 109 (L): N 120.130 120.130 120.279 -0.149 RESID 109 (L): HA 5.030 5.030 4.886 0.144 RESID 109 (L): C 173.916 173.916 174.765 -0.849 RESID 109 (L): CA 53.424 53.424 53.958 -0.534 RESID 109 (L): CB 45.203 45.203 44.860 0.343 RESID 109 (L): H 7.997 7.997 8.589 -0.592 RESID 110 (Y): N 126.579 126.579 125.606 0.973 RESID 110 (Y): HA 5.003 5.003 5.521 -0.518 RESID 110 (Y): C 176.671 176.671 176.036 0.635 RESID 110 (Y): CA 59.058 59.058 55.594 3.464 RESID 110 (Y): CB 39.556 39.556 40.753 -1.197 RESID 110 (Y): H 9.377 9.377 8.225 1.152 RESID 111 (M): N 119.240 119.240 119.112 0.128 RESID 111 (M): HA 5.486 5.486 5.209 0.277 RESID 111 (M): C 175.695 175.695 174.447 1.248 RESID 111 (M): CA 54.124 54.124 54.893 -0.769 RESID 111 (M): CB 36.960 36.960 37.763 -0.803 RESID 111 (M): H 9.658 9.658 9.200 0.458 RESID 112 (V): N 119.865 119.865 116.289 3.576 RESID 112 (V): HA 5.963 5.963 5.455 0.508 RESID 112 (V): C 175.058 175.058 174.237 0.821 RESID 112 (V): CA 58.911 58.911 59.505 -0.594 RESID 112 (V): CB 36.051 36.051 35.248 0.803 RESID 112 (V): H 8.794 8.794 8.738 0.056 RESID 113 (Y): N 119.664 119.664 118.821 0.843 RESID 113 (Y): HA 6.118 6.118 5.395 0.723 RESID 113 (Y): C 173.375 173.375 173.287 0.088 RESID 113 (Y): CA 54.153 54.153 55.216 -1.063 RESID 113 (Y): CB 43.312 43.312 41.630 1.682 RESID 113 (Y): H 8.315 8.315 8.323 -0.008 RESID 114 (A): N 119.763 119.763 122.585 -2.822 RESID 114 (A): HA 4.800 4.800 5.042 -0.242 RESID 114 (A): C 176.216 176.216 175.209 1.007 RESID 114 (A): CA 51.132 51.132 51.888 -0.756 RESID 114 (A): CB 24.596 24.596 22.288 2.308 RESID 114 (A): H 8.465 8.465 8.735 -0.270 RESID 115 (S): N 114.763 114.763 116.116 -1.353 RESID 115 (S): HA 4.496 4.496 4.778 -0.282 RESID 115 (S): C 172.671 172.671 173.850 -1.179 RESID 115 (S): CA 58.651 58.651 57.961 0.690 RESID 115 (S): CB 63.526 63.526 62.126 1.400 RESID 115 (S): H 9.915 9.915 9.356 0.559 RESID 116 (Q): N 116.611 116.611 124.093 -7.482 RESID 116 (Q): HA 4.484 4.484 4.430 0.054 RESID 116 (Q): C 172.733 172.733 173.605 -0.872 RESID 116 (Q): CA 53.926 53.926 55.943 -2.017 RESID 116 (Q): CB 32.358 32.358 31.175 1.183 RESID 116 (Q): H 7.219 7.219 7.834 -0.615 RESID 117 (E): N 117.623 117.623 120.220 -2.597 RESID 117 (E): HA 3.287 3.287 3.084 0.203 RESID 117 (E): C 175.168 175.168 175.543 -0.375 RESID 117 (E): CA 56.882 56.882 56.964 -0.082 RESID 117 (E): CB 30.522 30.522 30.066 0.456 RESID 117 (E): H 7.882 7.882 8.510 -0.628 RESID 118 (T): N 109.820 109.820 111.801 -1.981 RESID 118 (T): HA 4.066 4.066 4.232 -0.166 RESID 118 (T): C 172.355 172.355 173.384 -1.029 RESID 118 (T): CA 60.029 60.029 61.192 -1.163 RESID 118 (T): CB 70.480 70.480 69.318 1.162 RESID 118 (T): H 6.992 6.992 7.272 -0.280 N HA C CA CB H RESID 3 (M): 0.074 -0.485 0.819 0.748 -2.235 -0.377 RESID 4 (G): 0.983 ----- 0.834 0.929 ----- 0.147 RESID 5 (K): 0.217 0.321 1.387 0.045 2.838 -0.128 RESID 6 (T): 0.088 0.078 -0.265 -0.016 -0.315 0.603 RESID 7 (F): 5.660 -0.105 0.660 2.619 1.428 1.223 RESID 8 (K): -4.645 0.073 -3.714 1.121 1.999 2.218 RESID 9 (Q): -3.871 0.124 0.076 -1.660 1.137 0.054 RESID 10 (R): 2.535 0.067 2.787 0.714 1.248 0.222 RESID 11 (R): 0.384 -0.048 ----- -0.313 0.486 -0.072 RESID 12 (T): -4.035 0.086 -0.668 -1.808 1.431 0.150 RESID 13 (F): -0.539 -0.152 -0.883 0.079 0.311 0.434 RESID 14 (E): -2.950 -0.265 0.967 0.642 0.441 0.115 RESID 15 (Q): 0.498 -0.069 -0.782 -0.105 1.268 -0.949 RESID 16 (R): 1.855 0.049 -1.388 1.724 0.207 0.894 RESID 17 (V): -2.565 0.275 1.625 -0.708 0.551 0.297 RESID 18 (E): 0.963 0.363 -1.109 -1.650 -0.068 -1.296 RESID 19 (D): 1.359 -0.046 1.162 0.017 0.428 0.800 RESID 20 (V): -0.731 -0.322 -0.771 0.681 -0.096 0.296 RESID 21 (R): 1.630 -0.106 1.511 0.890 0.759 -0.116 RESID 22 (L): -3.436 0.014 1.623 -0.090 0.388 0.367 RESID 23 (I): 2.383 0.335 -0.247 -1.996 1.427 0.117 RESID 24 (R): 2.535 -0.112 -0.325 -1.225 -0.906 0.139 RESID 25 (E): -1.398 -0.130 0.236 0.337 0.460 -0.348 RESID 26 (Q): -0.297 -0.098 -0.508 0.200 0.946 -0.295 RESID 27 (H): -2.036 -0.229 ----- 0.593 0.300 0.149 RESID 28 (P): ----- -0.103 ----- 0.979 0.485 ----- RESID 29 (T): 0.870 0.043 -0.985 -0.751 -0.436 -0.222 RESID 30 (K): -3.557 -0.121 -0.588 -0.393 -0.631 -0.293 RESID 31 (I): 0.588 -0.392 ----- -3.475 -1.194 0.286 RESID 32 (P): ----- 0.417 -1.402 -0.828 -0.018 ----- RESID 33 (V): -0.239 0.072 -0.177 0.655 -0.688 0.874 RESID 34 (I): 1.056 0.357 1.256 -1.586 -1.215 -0.357 RESID 35 (I): -2.123 0.073 0.547 1.122 -1.733 0.042 RESID 36 (E): -2.687 0.062 -0.509 -0.170 1.190 -0.372 RESID 37 (R): -0.588 -0.256 0.787 0.164 0.573 0.420 RESID 38 (Y): 0.999 0.156 1.049 -0.162 -0.336 0.370 RESID 39 (K): 3.503 0.021 ----- 0.605 -0.201 0.154 RESID 40 (G): ----- ----- -0.681 0.678 ----- -1.194 RESID 41 (E): 2.090 -0.007 0.262 -0.066 1.431 -0.288 RESID 42 (K): -1.930 0.208 0.671 -0.804 2.058 0.572 RESID 43 (Q): 1.588 0.109 1.109 1.298 0.360 -0.638 RESID 44 (L): -3.361 -0.139 ----- 0.604 1.968 0.817 RESID 45 (P): ----- 0.194 -0.071 -0.223 0.236 ----- RESID 46 (V): -0.825 -0.543 -0.888 1.721 -0.607 0.462 RESID 47 (L): 3.463 -0.230 -1.223 0.002 1.156 -0.787 RESID 48 (D): 2.629 -0.300 -0.265 -0.228 -1.185 0.271 RESID 49 (K): 2.863 0.122 -1.120 -1.433 1.582 -0.218 RESID 50 (T): 0.911 0.149 -1.829 0.067 1.444 -0.129 RESID 51 (K): -2.375 0.088 -0.770 -2.106 -0.524 -0.497 RESID 52 (F): -1.333 0.618 0.313 0.045 0.083 0.549 RESID 53 (L): -0.060 -0.241 0.143 -0.746 0.250 0.623 RESID 54 (V): 0.168 -0.033 ----- 0.886 0.321 0.251 RESID 55 (P): ----- -0.425 -1.221 2.208 0.546 ----- RESID 56 (D): -2.775 -0.422 -0.819 -0.131 0.168 -0.082 RESID 57 (H): -1.505 0.017 1.531 -0.486 0.586 -0.638 RESID 58 (V): 1.097 -0.381 0.357 2.304 -1.643 -0.111 RESID 59 (N): 4.206 0.125 0.171 0.139 -0.379 0.636 RESID 60 (M): -0.984 0.275 -0.152 -0.539 -0.822 -0.085 RESID 61 (S): -1.244 -0.000 0.291 -0.865 -0.451 -0.111 RESID 62 (E): 2.078 -0.060 -0.246 -0.175 0.298 0.392 RESID 63 (L): -1.079 -0.070 -0.768 -0.145 0.246 0.352 RESID 64 (I): -0.958 -0.247 -0.765 2.321 2.111 -0.204 RESID 65 (K): -2.814 -0.243 0.191 0.424 0.137 -0.240 RESID 66 (I): -0.716 -0.125 0.670 -0.163 0.807 -0.043 RESID 67 (I): 0.917 -0.150 -0.831 -1.739 -2.245 0.213 RESID 68 (R): 0.175 -0.877 -0.164 1.121 0.581 0.297 RESID 69 (R): -3.561 0.176 1.649 -0.352 -0.155 -0.856 RESID 70 (R): 5.408 -0.118 0.350 1.014 0.632 0.230 RESID 71 (L): -2.878 -0.150 -1.121 -0.322 0.667 -0.090 RESID 72 (Q): 0.268 -0.011 0.642 0.127 0.201 0.196 RESID 73 (L): -3.947 0.126 1.814 -0.957 -0.144 0.138 RESID 74 (N): -0.971 0.121 1.151 -1.070 0.551 0.569 RESID 75 (A): 2.536 -0.355 0.897 1.512 -1.090 0.359 RESID 76 (N): -3.727 -0.079 0.845 -0.229 -0.229 0.064 RESID 77 (Q): 1.637 -0.229 1.467 0.715 -1.019 0.148 RESID 78 (A): 5.941 -0.393 0.893 1.206 -0.919 0.336 RESID 79 (F): 2.553 -0.369 -0.920 2.859 1.539 -0.458 RESID 80 (F): 9.564 0.001 4.323 -0.078 -1.263 0.238 RESID 81 (L): -0.503 -0.067 -0.535 -1.035 0.500 -0.136 RESID 82 (L): -1.954 0.263 1.420 0.147 -0.526 0.252 RESID 83 (V): 2.656 -0.181 -0.768 0.075 1.828 0.016 RESID 84 (N): 0.366 -0.168 -0.093 -0.529 -0.018 0.255 RESID 85 (G): -3.156 ----- 0.289 0.750 ----- 0.343 RESID 86 (H): -1.954 0.236 -0.226 -0.869 -0.690 -0.485 RESID 87 (S): -3.361 0.159 1.310 0.130 2.027 0.079 RESID 88 (M): 2.270 0.038 2.145 0.295 -0.031 1.247 RESID 89 (V): -0.117 -0.106 0.367 1.663 -1.830 0.498 RESID 90 (S): -4.112 0.019 -0.335 0.095 -1.014 -0.125 RESID 91 (V): -3.112 0.176 0.280 -0.831 1.038 -0.561 RESID 92 (S): 2.844 -0.001 -0.085 -0.160 -0.517 0.201 RESID 93 (T): -1.050 -0.193 ----- -0.118 1.358 -0.204 RESID 94 (P): ----- -0.073 1.321 0.499 0.322 ----- RESID 95 (I): -0.457 0.234 -0.567 -0.010 0.005 1.197 RESID 96 (S): 1.874 -0.164 0.274 -1.014 -1.278 -0.309 RESID 97 (E): 2.050 0.095 0.856 -0.205 0.293 -0.365 RESID 98 (V): 0.582 0.057 -0.419 -0.731 1.221 -0.511 RESID 99 (Y): -2.860 -0.153 -0.851 2.080 0.792 0.569 RESID 100 (E): -2.910 -0.025 -0.530 0.545 0.502 -0.585 RESID 101 (S): -5.988 0.103 0.918 -0.428 0.786 -0.469 RESID 102 (E): -2.335 0.152 0.617 1.179 0.841 0.283 RESID 103 (K): -1.550 0.024 -1.706 0.227 0.608 0.107 RESID 104 (D): -1.446 0.211 -0.644 -0.053 0.616 0.798 RESID 105 (E): 3.997 0.043 0.859 0.564 0.506 0.047 RESID 106 (D): 0.056 -0.315 -0.408 -1.040 -1.286 1.749 RESID 107 (G): 1.105 ----- 1.630 0.167 ----- -0.033 RESID 108 (F): 4.343 -0.570 0.241 2.448 -1.073 2.299 RESID 109 (L): -0.149 0.144 -0.849 -0.534 0.343 -0.592 RESID 110 (Y): 0.973 -0.518 0.635 3.464 -1.197 1.152 RESID 111 (M): 0.128 0.277 1.248 -0.769 -0.803 0.458 RESID 112 (V): 3.576 0.508 0.821 -0.594 0.803 0.056 RESID 113 (Y): 0.843 0.723 0.088 -1.063 1.682 -0.008 RESID 114 (A): -2.822 -0.242 1.007 -0.756 2.308 -0.270 RESID 115 (S): -1.353 -0.282 -1.179 0.690 1.400 0.559 RESID 116 (Q): -7.482 0.054 -0.872 -2.017 1.183 -0.615 RESID 117 (E): -2.597 0.203 -0.375 -0.082 0.456 -0.628 RESID 118 (T): -1.981 -0.166 -1.029 -1.163 1.162 -0.280 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 110 Average Difference: 0.182 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 121 Average Difference: 0.033 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 109 Average Difference: -0.137 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 117 Average Difference: -0.076 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 113 Average Difference: -0.257 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 111 Average Difference: -0.113 +/- 0.585 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.380 -1.044 RESID 2 (A): C 177.974 177.974 177.390 0.584 RESID 2 (A): CA 52.785 52.785 51.680 1.105 RESID 2 (A): CB 19.444 19.444 20.845 -1.401 RESID 3 (M): N 119.311 119.311 118.262 1.049 RESID 3 (M): HA 4.451 4.451 5.177 -0.726 RESID 3 (M): C 176.913 176.913 175.911 1.002 RESID 3 (M): CA 55.679 55.679 54.861 0.819 RESID 3 (M): CB 32.590 32.590 34.540 -1.950 RESID 3 (M): H 8.638 8.638 9.043 -0.405 RESID 4 (G): N 110.281 110.281 108.844 1.437 RESID 4 (G): C 174.180 174.180 172.771 1.409 RESID 4 (G): CA 45.495 45.495 44.847 0.648 RESID 4 (G): H 8.552 8.552 8.305 0.247 RESID 5 (K): N 120.818 120.818 122.277 -1.459 RESID 5 (K): HA 4.509 4.509 4.508 0.001 RESID 5 (K): C 177.605 177.605 176.619 0.986 RESID 5 (K): CA 56.134 56.134 55.727 0.407 RESID 5 (K): CB 34.813 34.813 33.661 1.152 RESID 5 (K): H 8.133 8.133 8.393 -0.260 RESID 6 (T): N 114.781 114.781 121.598 -6.817 RESID 6 (T): HA 4.421 4.421 4.306 0.115 RESID 6 (T): C 175.524 175.524 175.821 -0.297 RESID 6 (T): CA 61.127 61.127 62.791 -1.664 RESID 6 (T): CB 69.926 69.926 69.174 0.752 RESID 6 (T): H 8.483 8.483 8.695 -0.212 RESID 7 (F): N 125.552 125.552 122.927 2.625 RESID 7 (F): HA 4.005 4.005 4.085 -0.080 RESID 7 (F): C 177.397 177.397 177.034 0.363 RESID 7 (F): CA 63.393 63.393 61.663 1.730 RESID 7 (F): CB 39.567 39.567 37.790 1.777 RESID 7 (F): H 10.245 10.245 9.039 1.206 RESID 8 (K): N 114.053 114.053 117.165 -3.112 RESID 8 (K): HA 3.835 3.835 4.062 -0.227 RESID 8 (K): C 175.520 175.520 178.241 -2.721 RESID 8 (K): CA 59.993 59.993 58.348 1.645 RESID 8 (K): CB 33.689 33.689 31.181 2.508 RESID 8 (K): H 8.775 8.775 6.895 1.880 RESID 9 (Q): N 113.516 113.516 118.542 -5.026 RESID 9 (Q): HA 4.149 4.149 4.137 0.012 RESID 9 (Q): C 177.615 177.615 177.899 -0.284 RESID 9 (Q): CA 56.819 56.819 57.951 -1.132 RESID 9 (Q): CB 30.019 30.019 28.979 1.040 RESID 9 (Q): H 7.355 7.355 7.608 -0.253 RESID 10 (R): N 118.294 118.294 116.922 1.372 RESID 10 (R): HA 4.302 4.302 4.215 0.087 RESID 10 (R): C 179.380 179.380 177.492 1.888 RESID 10 (R): CA 57.268 57.268 57.427 -0.159 RESID 10 (R): CB 31.642 31.642 31.088 0.554 RESID 10 (R): H 7.936 7.936 7.958 -0.022 RESID 11 (R): N 121.137 121.137 120.211 0.926 RESID 11 (R): HA 4.680 4.680 4.656 0.024 RESID 11 (R): CA 53.453 53.453 54.367 -0.914 RESID 11 (R): CB 32.938 32.938 31.547 1.391 RESID 11 (R): H 7.390 7.390 8.197 -0.807 RESID 12 (T): N 116.819 116.819 119.209 -2.390 RESID 12 (T): HA 4.359 4.359 4.512 -0.153 RESID 12 (T): C 174.989 174.989 176.000 -1.011 RESID 12 (T): CA 61.748 61.748 61.462 0.287 RESID 12 (T): CB 71.068 71.068 70.185 0.883 RESID 12 (T): H 8.953 8.953 8.432 0.521 RESID 13 (F): N 123.200 123.200 122.615 0.585 RESID 13 (F): HA 4.028 4.028 4.114 -0.086 RESID 13 (F): C 176.029 176.029 177.192 -1.163 RESID 13 (F): CA 62.864 62.864 62.880 -0.016 RESID 13 (F): CB 39.560 39.560 39.271 0.289 RESID 13 (F): H 9.284 9.284 9.160 0.124 RESID 14 (E): N 115.414 115.414 117.862 -2.448 RESID 14 (E): HA 3.794 3.794 4.028 -0.234 RESID 14 (E): C 180.081 180.081 178.819 1.262 RESID 14 (E): CA 60.619 60.619 60.292 0.327 RESID 14 (E): CB 28.852 28.852 28.750 0.102 RESID 14 (E): H 8.973 8.973 8.923 0.050 RESID 15 (Q): N 119.276 119.276 117.703 1.573 RESID 15 (Q): HA 4.000 4.000 4.127 -0.127 RESID 15 (Q): C 177.978 177.978 178.875 -0.897 RESID 15 (Q): CA 58.835 58.835 58.906 -0.071 RESID 15 (Q): CB 29.370 29.370 28.148 1.222 RESID 15 (Q): H 7.756 7.756 8.520 -0.764 RESID 16 (R): N 121.336 121.336 120.383 0.953 RESID 16 (R): HA 4.270 4.270 4.334 -0.064 RESID 16 (R): C 177.416 177.416 178.819 -1.403 RESID 16 (R): CA 61.375 61.375 59.454 1.921 RESID 16 (R): CB 30.605 30.605 30.442 0.163 RESID 16 (R): H 8.645 8.645 8.223 0.422 RESID 17 (V): N 117.630 117.630 121.181 -3.551 RESID 17 (V): HA 3.857 3.857 3.686 0.171 RESID 17 (V): C 179.748 179.748 177.439 2.309 RESID 17 (V): CA 65.726 65.726 65.900 -0.174 RESID 17 (V): CB 32.194 32.194 31.463 0.731 RESID 17 (V): H 8.373 8.373 8.404 -0.031 RESID 18 (E): N 120.864 120.864 119.636 1.228 RESID 18 (E): HA 4.302 4.302 3.984 0.318 RESID 18 (E): C 177.728 177.728 178.572 -0.844 RESID 18 (E): CA 58.486 58.486 60.023 -1.537 RESID 18 (E): CB 29.382 29.382 29.442 -0.060 RESID 18 (E): H 7.368 7.368 8.211 -0.843 RESID 19 (D): N 121.425 121.425 120.169 1.256 RESID 19 (D): HA 4.434 4.434 4.435 -0.001 RESID 19 (D): C 179.978 179.978 178.817 1.161 RESID 19 (D): CA 57.422 57.422 57.585 -0.163 RESID 19 (D): CB 41.287 41.287 40.766 0.521 RESID 19 (D): H 8.671 8.671 7.982 0.689 RESID 20 (V): N 119.730 119.730 120.402 -0.672 RESID 20 (V): HA 3.205 3.205 3.409 -0.204 RESID 20 (V): C 176.284 176.284 177.546 -1.262 RESID 20 (V): CA 66.315 66.315 67.287 -0.972 RESID 20 (V): CB 31.107 31.107 31.735 -0.628 RESID 20 (V): H 7.999 7.999 8.238 -0.239 RESID 21 (R): N 121.455 121.455 119.442 2.013 RESID 21 (R): HA 3.814 3.814 3.953 -0.139 RESID 21 (R): C 180.120 180.120 178.680 1.440 RESID 21 (R): CA 59.830 59.830 58.913 0.918 RESID 21 (R): CB 29.946 29.946 29.307 0.639 RESID 21 (R): H 8.098 8.098 7.959 0.139 RESID 22 (L): N 117.826 117.826 121.002 -3.176 RESID 22 (L): HA 4.049 4.049 4.068 -0.019 RESID 22 (L): C 180.115 180.115 178.481 1.634 RESID 22 (L): CA 57.790 57.790 58.007 -0.217 RESID 22 (L): CB 42.142 42.142 41.912 0.230 RESID 22 (L): H 8.207 8.207 8.291 -0.084 RESID 23 (I): N 121.450 121.450 119.380 2.070 RESID 23 (I): HA 4.013 4.013 3.924 0.089 RESID 23 (I): C 178.149 178.149 178.692 -0.543 RESID 23 (I): CA 62.171 62.171 64.278 -2.106 RESID 23 (I): CB 38.106 38.106 36.801 1.305 RESID 23 (I): H 8.105 8.105 8.026 0.079 RESID 24 (R): N 121.139 121.139 118.668 2.471 RESID 24 (R): HA 3.987 3.987 4.028 -0.041 RESID 24 (R): C 178.702 178.702 178.931 -0.229 RESID 24 (R): CA 57.718 57.718 58.747 -1.029 RESID 24 (R): CB 28.769 28.769 29.608 -0.840 RESID 24 (R): H 8.601 8.601 8.482 0.119 RESID 25 (E): N 118.054 118.054 119.088 -1.034 RESID 25 (E): HA 4.026 4.026 4.104 -0.078 RESID 25 (E): C 178.492 178.492 178.071 0.421 RESID 25 (E): CA 58.780 58.780 58.373 0.407 RESID 25 (E): CB 30.001 30.001 29.708 0.293 RESID 25 (E): H 7.423 7.423 7.791 -0.368 RESID 26 (Q): N 116.350 116.350 117.302 -0.952 RESID 26 (Q): HA 3.936 3.936 4.027 -0.091 RESID 26 (Q): C 176.305 176.305 176.788 -0.483 RESID 26 (Q): CA 57.503 57.503 57.400 0.103 RESID 26 (Q): CB 30.207 30.207 29.433 0.774 RESID 26 (Q): H 7.524 7.524 8.044 -0.520 RESID 27 (H): N 116.017 116.017 117.840 -1.823 RESID 27 (H): HA 4.930 4.930 5.141 -0.211 RESID 27 (H): CA 53.054 53.054 52.687 0.367 RESID 27 (H): CB 30.747 30.747 30.419 0.328 RESID 27 (H): H 8.284 8.284 8.247 0.037 RESID 28 (P): HA 4.581 4.581 4.470 0.111 RESID 28 (P): CA 64.919 64.919 64.587 0.332 RESID 28 (P): CB 32.455 32.455 32.046 0.409 RESID 29 (T): N 107.011 107.011 106.740 0.271 RESID 29 (T): HA 4.599 4.599 4.272 0.327 RESID 29 (T): C 172.884 172.884 173.669 -0.785 RESID 29 (T): CA 60.810 60.810 61.968 -1.158 RESID 29 (T): CB 68.531 68.531 68.386 0.145 RESID 29 (T): H 7.890 7.890 8.364 -0.474 RESID 30 (K): N 117.679 117.679 120.889 -3.210 RESID 30 (K): HA 4.858 4.858 4.998 -0.140 RESID 30 (K): C 174.310 174.310 174.622 -0.312 RESID 30 (K): CA 53.751 53.751 53.895 -0.144 RESID 30 (K): CB 35.804 35.804 36.230 -0.426 RESID 30 (K): H 7.441 7.441 7.652 -0.211 RESID 31 (I): N 122.849 122.849 122.088 0.761 RESID 31 (I): HA 4.105 4.105 4.286 -0.181 RESID 31 (I): CA 54.801 54.801 57.894 -3.092 RESID 31 (I): CB 38.265 38.265 39.585 -1.320 RESID 31 (I): H 9.304 9.304 8.789 0.515 RESID 32 (P): HA 5.159 5.159 4.861 0.298 RESID 32 (P): C 174.164 174.164 175.689 -1.525 RESID 32 (P): CA 61.503 61.503 61.959 -0.457 RESID 32 (P): CB 31.145 31.145 30.708 0.437 RESID 33 (V): N 125.606 125.606 125.138 0.468 RESID 33 (V): HA 5.213 5.213 5.212 0.001 RESID 33 (V): C 173.654 173.654 173.849 -0.195 RESID 33 (V): CA 60.044 60.044 59.139 0.905 RESID 33 (V): CB 35.604 35.604 35.854 -0.250 RESID 33 (V): H 9.424 9.424 8.595 0.829 RESID 34 (I): N 128.241 128.241 128.023 0.218 RESID 34 (I): HA 4.833 4.833 4.631 0.202 RESID 34 (I): C 175.605 175.605 174.792 0.813 RESID 34 (I): CA 56.765 56.765 58.343 -1.577 RESID 34 (I): CB 36.799 36.799 37.025 -0.226 RESID 34 (I): H 8.721 8.721 9.036 -0.315 RESID 35 (I): N 125.650 125.650 128.975 -3.325 RESID 35 (I): HA 4.836 4.836 4.656 0.180 RESID 35 (I): C 174.887 174.887 174.648 0.239 RESID 35 (I): CA 60.945 60.945 58.834 2.111 RESID 35 (I): CB 39.210 39.210 37.276 1.934 RESID 35 (I): H 9.034 9.034 9.021 0.013 RESID 36 (E): N 122.657 122.657 127.041 -4.384 RESID 36 (E): HA 4.861 4.861 4.781 0.080 RESID 36 (E): C 173.848 173.848 174.592 -0.744 RESID 36 (E): CA 53.932 53.932 54.602 -0.670 RESID 36 (E): CB 35.282 35.282 34.062 1.220 RESID 36 (E): H 8.303 8.303 8.340 -0.037 RESID 37 (R): N 123.228 123.228 125.532 -2.304 RESID 37 (R): HA 2.726 2.726 3.576 -0.850 RESID 37 (R): C 176.359 176.359 175.801 0.558 RESID 37 (R): CA 56.359 56.359 55.950 0.409 RESID 37 (R): CB 31.341 31.341 30.990 0.351 RESID 37 (R): H 8.856 8.856 8.562 0.294 RESID 38 (Y): N 128.981 128.981 127.009 1.972 RESID 38 (Y): HA 4.352 4.352 4.261 0.091 RESID 38 (Y): C 177.316 177.316 176.504 0.812 RESID 38 (Y): CA 57.712 57.712 58.478 -0.766 RESID 38 (Y): CB 39.472 39.472 40.096 -0.624 RESID 38 (Y): H 8.628 8.628 8.281 0.346 RESID 39 (K): N 130.635 130.635 125.015 5.620 RESID 39 (K): HA 3.822 3.822 3.864 -0.042 RESID 39 (K): CA 58.887 58.887 57.974 0.913 RESID 39 (K): CB 31.771 31.771 32.089 -0.318 RESID 39 (K): H 8.594 8.594 7.911 0.683 RESID 40 (G): C 173.447 173.447 173.992 -0.545 RESID 40 (G): CA 44.663 44.663 44.088 0.575 RESID 40 (G): H 5.188 5.188 6.714 -1.526 RESID 41 (E): N 122.836 122.836 120.612 2.224 RESID 41 (E): HA 4.257 4.257 4.352 -0.095 RESID 41 (E): C 176.524 176.524 175.924 0.600 RESID 41 (E): CA 56.525 56.525 56.040 0.485 RESID 41 (E): CB 30.985 30.985 30.001 0.984 RESID 41 (E): H 7.380 7.380 7.443 -0.063 RESID 42 (K): N 124.040 124.040 123.679 0.361 RESID 42 (K): HA 4.675 4.675 4.527 0.147 RESID 42 (K): C 177.538 177.538 177.262 0.276 RESID 42 (K): CA 55.840 55.840 56.598 -0.758 RESID 42 (K): CB 34.979 34.979 33.698 1.281 RESID 42 (K): H 9.034 9.034 8.521 0.513 RESID 43 (Q): N 119.259 119.259 118.440 0.819 RESID 43 (Q): HA 4.542 4.542 4.384 0.158 RESID 43 (Q): C 177.336 177.336 176.739 0.597 RESID 43 (Q): CA 57.673 57.673 56.947 0.726 RESID 43 (Q): CB 30.782 30.782 30.230 0.552 RESID 43 (Q): H 8.435 8.435 8.711 -0.276 RESID 44 (L): N 120.760 120.760 122.959 -2.199 RESID 44 (L): HA 4.695 4.695 4.580 0.115 RESID 44 (L): CA 53.245 53.245 53.167 0.078 RESID 44 (L): CB 43.596 43.596 41.850 1.746 RESID 44 (L): H 9.126 9.126 8.449 0.677 RESID 45 (P): HA 4.717 4.717 4.548 0.169 RESID 45 (P): C 175.797 175.797 176.230 -0.433 RESID 45 (P): CA 62.111 62.111 62.207 -0.096 RESID 45 (P): CB 32.592 32.592 32.371 0.221 RESID 46 (V): N 119.052 119.052 121.538 -2.486 RESID 46 (V): HA 3.867 3.867 4.204 -0.337 RESID 46 (V): C 175.640 175.640 176.634 -0.994 RESID 46 (V): CA 62.944 62.944 62.565 0.379 RESID 46 (V): CB 32.799 32.799 32.284 0.515 RESID 46 (V): H 8.543 8.543 8.379 0.164 RESID 47 (L): N 130.203 130.203 128.021 2.182 RESID 47 (L): HA 4.309 4.309 4.351 -0.042 RESID 47 (L): C 176.198 176.198 177.878 -1.680 RESID 47 (L): CA 55.006 55.006 54.975 0.031 RESID 47 (L): CB 43.832 43.832 42.778 1.054 RESID 47 (L): H 7.799 7.799 8.273 -0.474 RESID 48 (D): N 122.403 122.403 125.596 -3.193 RESID 48 (D): HA 4.263 4.263 4.468 -0.205 RESID 48 (D): C 175.294 175.294 176.091 -0.797 RESID 48 (D): CA 55.832 55.832 56.078 -0.246 RESID 48 (D): CB 40.184 40.184 41.420 -1.236 RESID 48 (D): H 8.780 8.780 8.587 0.193 RESID 49 (K): N 119.569 119.569 116.352 3.217 RESID 49 (K): HA 4.585 4.585 4.525 0.060 RESID 49 (K): C 174.678 174.678 175.350 -0.672 RESID 49 (K): CA 53.652 53.652 55.641 -1.988 RESID 49 (K): CB 35.945 35.945 34.959 0.986 RESID 49 (K): H 7.280 7.280 7.566 -0.286 RESID 50 (T): N 110.862 110.862 114.263 -3.401 RESID 50 (T): HA 4.811 4.811 4.793 0.018 RESID 50 (T): C 172.425 172.425 173.930 -1.505 RESID 50 (T): CA 62.645 62.645 62.846 -0.201 RESID 50 (T): CB 71.648 71.648 70.060 1.588 RESID 50 (T): H 8.042 8.042 8.329 -0.287 RESID 51 (K): N 120.008 120.008 122.133 -2.125 RESID 51 (K): HA 4.625 4.625 5.080 -0.455 RESID 51 (K): C 175.082 175.082 175.987 -0.905 RESID 51 (K): CA 54.704 54.704 55.465 -0.761 RESID 51 (K): CB 32.376 32.376 33.418 -1.042 RESID 51 (K): H 7.119 7.119 7.523 -0.404 RESID 52 (F): N 122.640 122.640 123.270 -0.630 RESID 52 (F): HA 5.337 5.337 4.766 0.571 RESID 52 (F): C 174.213 174.213 174.399 -0.186 RESID 52 (F): CA 56.611 56.611 56.659 -0.048 RESID 52 (F): CB 43.140 43.140 43.339 -0.199 RESID 52 (F): H 9.709 9.709 9.247 0.462 RESID 53 (L): N 122.157 122.157 123.309 -1.152 RESID 53 (L): HA 4.947 4.947 4.889 0.058 RESID 53 (L): C 175.769 175.769 175.763 0.006 RESID 53 (L): CA 52.957 52.957 53.749 -0.792 RESID 53 (L): CB 44.415 44.415 43.416 0.999 RESID 53 (L): H 8.959 8.959 8.462 0.497 RESID 54 (V): N 124.919 124.919 121.773 3.146 RESID 54 (V): HA 4.559 4.559 4.759 -0.200 RESID 54 (V): CA 59.130 59.130 57.851 1.279 RESID 54 (V): CB 34.968 34.968 33.507 1.461 RESID 54 (V): H 8.922 8.922 8.534 0.388 RESID 55 (P): HA 4.441 4.441 4.749 -0.308 RESID 55 (P): C 176.594 176.594 178.083 -1.489 RESID 55 (P): CA 64.315 64.315 62.275 2.040 RESID 55 (P): CB 32.665 32.665 32.475 0.190 RESID 56 (D): N 120.522 120.522 123.802 -3.280 RESID 56 (D): HA 3.862 3.862 4.185 -0.323 RESID 56 (D): C 175.809 175.809 176.766 -0.957 RESID 56 (D): CA 56.749 56.749 57.254 -0.505 RESID 56 (D): CB 40.510 40.510 40.947 -0.437 RESID 56 (D): H 8.347 8.347 8.166 0.181 RESID 57 (H): N 113.482 113.482 115.725 -2.243 RESID 57 (H): HA 4.720 4.720 4.643 0.077 RESID 57 (H): C 176.507 176.507 175.980 0.527 RESID 57 (H): CA 55.589 55.589 56.152 -0.563 RESID 57 (H): CB 30.643 30.643 29.521 1.122 RESID 57 (H): H 7.557 7.557 8.117 -0.560 RESID 58 (V): N 123.279 123.279 121.760 1.519 RESID 58 (V): HA 3.836 3.836 3.959 -0.123 RESID 58 (V): C 175.019 175.019 174.946 0.073 RESID 58 (V): CA 62.823 62.823 62.580 0.243 RESID 58 (V): CB 32.310 32.310 32.740 -0.430 RESID 58 (V): H 7.345 7.345 7.205 0.140 RESID 59 (N): N 123.781 123.781 122.542 1.239 RESID 59 (N): HA 5.126 5.126 5.366 -0.240 RESID 59 (N): C 176.558 176.558 176.801 -0.243 RESID 59 (N): CA 51.485 51.485 51.455 0.030 RESID 59 (N): CB 40.107 40.107 40.949 -0.842 RESID 59 (N): H 8.735 8.735 8.315 0.420 RESID 60 (M): N 117.453 117.453 119.747 -2.294 RESID 60 (M): HA 4.395 4.395 4.005 0.390 RESID 60 (M): C 178.144 178.144 178.080 0.064 RESID 60 (M): CA 57.097 57.097 58.037 -0.940 RESID 60 (M): CB 30.140 30.140 30.722 -0.582 RESID 60 (M): H 8.227 8.227 8.598 -0.371 RESID 61 (S): N 114.216 114.216 115.491 -1.275 RESID 61 (S): HA 4.111 4.111 4.066 0.045 RESID 61 (S): C 177.335 177.335 176.677 0.658 RESID 61 (S): CA 61.590 61.590 62.365 -0.775 RESID 61 (S): CB 62.402 62.402 62.825 -0.423 RESID 61 (S): H 8.464 8.464 8.391 0.073 RESID 62 (E): N 123.004 123.004 121.493 1.511 RESID 62 (E): HA 4.047 4.047 4.114 -0.067 RESID 62 (E): C 178.686 178.686 178.763 -0.077 RESID 62 (E): CA 58.625 58.625 58.757 -0.132 RESID 62 (E): CB 29.654 29.654 29.200 0.454 RESID 62 (E): H 7.994 7.994 7.775 0.219 RESID 63 (L): N 120.818 120.818 122.611 -1.793 RESID 63 (L): HA 3.965 3.965 3.980 -0.015 RESID 63 (L): C 178.046 178.046 179.040 -0.994 RESID 63 (L): CA 57.920 57.920 57.639 0.281 RESID 63 (L): CB 41.624 41.624 41.138 0.486 RESID 63 (L): H 8.130 8.130 7.871 0.259 RESID 64 (I): N 118.528 118.528 119.160 -0.632 RESID 64 (I): HA 3.369 3.369 3.655 -0.286 RESID 64 (I): C 177.127 177.127 177.604 -0.477 RESID 64 (I): CA 66.678 66.678 64.941 1.737 RESID 64 (I): CB 38.444 38.444 37.477 0.967 RESID 64 (I): H 8.488 8.488 8.641 -0.153 RESID 65 (K): N 118.336 118.336 120.744 -2.408 RESID 65 (K): HA 3.701 3.701 4.008 -0.307 RESID 65 (K): C 179.291 179.291 179.413 -0.122 RESID 65 (K): CA 60.440 60.440 59.676 0.764 RESID 65 (K): CB 32.371 32.371 32.113 0.258 RESID 65 (K): H 7.347 7.347 7.602 -0.255 RESID 66 (I): N 120.171 120.171 120.032 0.139 RESID 66 (I): HA 3.578 3.578 3.694 -0.116 RESID 66 (I): C 178.873 178.873 178.132 0.741 RESID 66 (I): CA 65.160 65.160 65.263 -0.103 RESID 66 (I): CB 38.633 38.633 38.001 0.632 RESID 66 (I): H 7.901 7.901 8.245 -0.344 RESID 67 (I): N 121.185 121.185 120.614 0.571 RESID 67 (I): HA 3.446 3.446 3.603 -0.157 RESID 67 (I): C 177.150 177.150 177.739 -0.589 RESID 67 (I): CA 62.806 62.806 64.642 -1.836 RESID 67 (I): CB 34.995 34.995 37.337 -2.342 RESID 67 (I): H 8.290 8.290 7.828 0.462 RESID 68 (R): N 119.173 119.173 118.829 0.344 RESID 68 (R): HA 2.931 2.931 3.725 -0.794 RESID 68 (R): C 178.496 178.496 178.645 -0.149 RESID 68 (R): CA 60.636 60.636 59.496 1.140 RESID 68 (R): CB 30.440 30.440 29.730 0.710 RESID 68 (R): H 8.438 8.438 8.421 0.017 RESID 69 (R): N 116.511 116.511 120.160 -3.649 RESID 69 (R): HA 4.134 4.134 4.040 0.094 RESID 69 (R): C 180.262 180.262 178.903 1.359 RESID 69 (R): CA 58.707 58.707 58.984 -0.277 RESID 69 (R): CB 29.953 29.953 29.995 -0.043 RESID 69 (R): H 7.497 7.497 8.155 -0.658 RESID 70 (R): N 123.297 123.297 118.653 4.644 RESID 70 (R): HA 4.016 4.016 4.131 -0.115 RESID 70 (R): C 178.700 178.700 178.278 0.422 RESID 70 (R): CA 59.460 59.460 58.599 0.861 RESID 70 (R): CB 30.312 30.312 29.685 0.627 RESID 70 (R): H 8.075 8.075 7.899 0.176 RESID 71 (L): N 116.829 116.829 118.577 -1.748 RESID 71 (L): HA 4.065 4.065 4.187 -0.122 RESID 71 (L): C 174.956 174.956 176.563 -1.607 RESID 71 (L): CA 55.126 55.126 55.508 -0.382 RESID 71 (L): CB 43.246 43.246 42.184 1.062 RESID 71 (L): H 7.719 7.719 7.682 0.037 RESID 72 (Q): N 114.991 114.991 115.806 -0.815 RESID 72 (Q): HA 3.836 3.836 3.854 -0.018 RESID 72 (Q): C 175.683 175.683 175.409 0.274 RESID 72 (Q): CA 56.325 56.325 56.170 0.155 RESID 72 (Q): CB 26.004 26.004 26.450 -0.446 RESID 72 (Q): H 7.744 7.744 7.682 0.062 RESID 73 (L): N 115.045 115.045 118.565 -3.520 RESID 73 (L): HA 4.236 4.236 4.211 0.025 RESID 73 (L): C 178.762 178.762 177.847 0.915 RESID 73 (L): CA 54.386 54.386 54.248 0.138 RESID 73 (L): CB 42.091 42.091 41.835 0.256 RESID 73 (L): H 7.500 7.500 7.844 -0.344 RESID 74 (N): N 121.700 121.700 118.360 3.340 RESID 74 (N): HA 4.690 4.690 4.509 0.181 RESID 74 (N): C 176.617 176.617 175.679 0.938 RESID 74 (N): CA 52.685 52.685 53.803 -1.118 RESID 74 (N): CB 39.598 39.598 39.655 -0.057 RESID 74 (N): H 9.045 9.045 8.571 0.474 RESID 75 (A): N 123.952 123.952 123.075 0.877 RESID 75 (A): HA 3.964 3.964 4.340 -0.376 RESID 75 (A): C 178.131 178.131 177.396 0.735 RESID 75 (A): CA 54.868 54.868 53.746 1.122 RESID 75 (A): CB 18.718 18.718 19.167 -0.449 RESID 75 (A): H 8.784 8.784 8.578 0.206 RESID 76 (N): N 112.295 112.295 115.664 -3.369 RESID 76 (N): HA 4.580 4.580 4.635 -0.055 RESID 76 (N): C 175.448 175.448 175.049 0.399 RESID 76 (N): CA 53.214 53.214 53.032 0.181 RESID 76 (N): CB 38.320 38.320 38.953 -0.633 RESID 76 (N): H 8.391 8.391 8.594 -0.203 RESID 77 (Q): N 120.577 120.577 118.309 2.268 RESID 77 (Q): HA 4.273 4.273 4.679 -0.406 RESID 77 (Q): C 175.045 175.045 174.400 0.645 RESID 77 (Q): CA 55.805 55.805 54.795 1.010 RESID 77 (Q): CB 30.157 30.157 30.561 -0.404 RESID 77 (Q): H 7.552 7.552 7.507 0.045 RESID 78 (A): N 130.670 130.670 124.606 6.064 RESID 78 (A): HA 4.171 4.171 4.625 -0.454 RESID 78 (A): C 176.512 176.512 175.245 1.267 RESID 78 (A): CA 52.842 52.842 51.346 1.496 RESID 78 (A): CB 20.060 20.060 21.481 -1.421 RESID 78 (A): H 8.799 8.799 8.703 0.096 RESID 79 (F): N 119.325 119.325 115.880 3.445 RESID 79 (F): HA 4.434 4.434 4.740 -0.306 RESID 79 (F): C 171.726 171.726 172.706 -0.980 RESID 79 (F): CA 59.145 59.145 55.061 4.084 RESID 79 (F): CB 42.171 42.171 41.410 0.761 RESID 79 (F): H 7.664 7.664 8.160 -0.496 RESID 80 (F): N 126.314 126.314 117.176 9.138 RESID 80 (F): HA 4.392 4.392 4.412 -0.020 RESID 80 (F): C 177.169 177.169 173.064 4.105 RESID 80 (F): CA 56.653 56.653 56.283 0.370 RESID 80 (F): CB 41.933 41.933 42.471 -0.538 RESID 80 (F): H 8.508 8.508 8.900 -0.392 RESID 81 (L): N 121.426 121.426 121.214 0.212 RESID 81 (L): HA 4.851 4.851 5.264 -0.413 RESID 81 (L): C 174.488 174.488 174.601 -0.113 RESID 81 (L): CA 53.197 53.197 53.856 -0.659 RESID 81 (L): CB 45.100 45.100 45.329 -0.229 RESID 81 (L): H 8.229 8.229 8.460 -0.231 RESID 82 (L): N 125.155 125.155 125.614 -0.459 RESID 82 (L): HA 4.833 4.833 4.614 0.219 RESID 82 (L): C 177.166 177.166 174.990 2.176 RESID 82 (L): CA 54.197 54.197 53.944 0.253 RESID 82 (L): CB 43.442 43.442 45.120 -1.678 RESID 82 (L): H 9.400 9.400 9.205 0.195 RESID 83 (V): N 123.886 123.886 122.342 1.544 RESID 83 (V): HA 4.379 4.379 4.486 -0.107 RESID 83 (V): C 175.810 175.810 176.952 -1.142 RESID 83 (V): CA 61.677 61.677 61.807 -0.130 RESID 83 (V): CB 33.758 33.758 31.468 2.290 RESID 83 (V): H 8.721 8.721 8.646 0.075 RESID 84 (N): N 126.474 126.474 127.844 -1.370 RESID 84 (N): HA 4.396 4.396 4.472 -0.076 RESID 84 (N): C 175.164 175.164 175.325 -0.161 RESID 84 (N): CA 54.738 54.738 54.526 0.212 RESID 84 (N): CB 37.950 37.950 36.926 1.024 RESID 84 (N): H 9.707 9.707 9.478 0.229 RESID 85 (G): N 101.296 101.296 104.734 -3.438 RESID 85 (G): C 173.680 173.680 173.337 0.343 RESID 85 (G): CA 45.603 45.603 45.095 0.508 RESID 85 (G): H 8.644 8.644 8.082 0.562 RESID 86 (H): N 117.238 117.238 118.891 -1.653 RESID 86 (H): HA 5.017 5.017 4.684 0.333 RESID 86 (H): C 173.841 173.841 173.718 0.123 RESID 86 (H): CA 53.796 53.796 54.564 -0.768 RESID 86 (H): CB 31.280 31.280 32.587 -1.308 RESID 86 (H): H 7.918 7.918 8.172 -0.254 RESID 87 (S): N 118.179 118.179 118.837 -0.658 RESID 87 (S): HA 4.699 4.699 4.594 0.105 RESID 87 (S): C 175.904 175.904 174.446 1.458 RESID 87 (S): CA 58.271 58.271 58.054 0.217 RESID 87 (S): CB 63.735 63.735 62.682 1.053 RESID 87 (S): H 8.977 8.977 8.723 0.254 RESID 88 (M): N 125.472 125.472 125.432 0.040 RESID 88 (M): HA 4.830 4.830 4.595 0.235 RESID 88 (M): C 176.419 176.419 175.561 0.858 RESID 88 (M): CA 54.899 54.899 54.956 -0.057 RESID 88 (M): CB 33.336 33.336 33.451 -0.115 RESID 88 (M): H 9.184 9.184 8.570 0.614 RESID 89 (V): N 120.747 120.747 121.616 -0.869 RESID 89 (V): HA 4.232 4.232 4.196 0.036 RESID 89 (V): C 175.958 175.958 174.966 0.992 RESID 89 (V): CA 63.154 63.154 61.700 1.454 RESID 89 (V): CB 31.878 31.878 32.996 -1.118 RESID 89 (V): H 8.233 8.233 7.773 0.460 RESID 90 (S): N 117.362 117.362 123.582 -6.220 RESID 90 (S): HA 4.590 4.590 4.616 -0.026 RESID 90 (S): C 175.741 175.741 175.574 0.167 RESID 90 (S): CA 57.717 57.717 57.323 0.394 RESID 90 (S): CB 63.223 63.223 64.349 -1.126 RESID 90 (S): H 8.482 8.482 8.449 0.033 RESID 91 (V): N 120.466 120.466 122.375 -1.909 RESID 91 (V): HA 4.047 4.047 3.838 0.209 RESID 91 (V): C 176.329 176.329 175.960 0.369 RESID 91 (V): CA 63.492 63.492 64.442 -0.950 RESID 91 (V): CB 32.568 32.568 31.817 0.751 RESID 91 (V): H 8.188 8.188 8.668 -0.480 RESID 92 (S): N 116.398 116.398 114.169 2.229 RESID 92 (S): HA 4.636 4.636 4.669 -0.033 RESID 92 (S): C 174.159 174.159 173.626 0.533 RESID 92 (S): CA 57.805 57.805 57.729 0.076 RESID 92 (S): CB 63.046 63.046 63.257 -0.211 RESID 92 (S): H 8.370 8.370 8.155 0.215 RESID 93 (T): N 119.211 119.211 118.774 0.437 RESID 93 (T): HA 4.484 4.484 4.856 -0.372 RESID 93 (T): CA 60.884 60.884 60.048 0.836 RESID 93 (T): CB 70.609 70.609 69.624 0.985 RESID 93 (T): H 7.416 7.416 7.483 -0.067 RESID 94 (P): HA 4.440 4.440 4.780 -0.340 RESID 94 (P): C 178.775 178.775 177.454 1.321 RESID 94 (P): CA 62.943 62.943 62.470 0.473 RESID 94 (P): CB 32.649 32.649 32.594 0.054 RESID 95 (I): N 124.174 124.174 123.752 0.422 RESID 95 (I): HA 3.949 3.949 3.830 0.119 RESID 95 (I): C 176.498 176.498 177.254 -0.756 RESID 95 (I): CA 63.904 63.904 61.644 2.260 RESID 95 (I): CB 38.182 38.182 37.974 0.208 RESID 95 (I): H 9.305 9.305 8.657 0.648 RESID 96 (S): N 116.920 116.920 115.740 1.180 RESID 96 (S): HA 4.029 4.029 4.036 -0.007 RESID 96 (S): C 176.574 176.574 176.074 0.500 RESID 96 (S): CA 61.356 61.356 62.980 -1.624 RESID 96 (S): CB 61.723 61.723 62.854 -1.131 RESID 96 (S): H 8.335 8.335 8.021 0.314 RESID 97 (E): N 123.255 123.255 121.161 2.094 RESID 97 (E): HA 4.278 4.278 4.171 0.107 RESID 97 (E): C 179.716 179.716 178.820 0.896 RESID 97 (E): CA 58.792 58.792 59.050 -0.258 RESID 97 (E): CB 29.562 29.562 29.254 0.308 RESID 97 (E): H 7.376 7.376 7.794 -0.418 RESID 98 (V): N 121.137 121.137 120.978 0.159 RESID 98 (V): HA 3.802 3.802 3.600 0.202 RESID 98 (V): C 177.637 177.637 178.058 -0.421 RESID 98 (V): CA 65.824 65.824 66.496 -0.672 RESID 98 (V): CB 32.154 32.154 31.513 0.641 RESID 98 (V): H 7.387 7.387 7.857 -0.470 RESID 99 (Y): N 118.927 118.927 121.397 -2.470 RESID 99 (Y): HA 3.990 3.990 4.034 -0.044 RESID 99 (Y): C 176.081 176.081 176.898 -0.817 RESID 99 (Y): CA 62.223 62.223 61.883 0.340 RESID 99 (Y): CB 38.982 38.982 38.592 0.390 RESID 99 (Y): H 9.048 9.048 8.385 0.663 RESID 100 (E): N 113.894 113.894 116.787 -2.893 RESID 100 (E): HA 3.846 3.846 3.743 0.103 RESID 100 (E): C 177.989 177.989 179.434 -1.445 RESID 100 (E): CA 59.087 59.087 58.800 0.287 RESID 100 (E): CB 29.382 29.382 28.997 0.385 RESID 100 (E): H 7.422 7.422 8.266 -0.844 RESID 101 (S): N 108.991 108.991 115.037 -6.046 RESID 101 (S): HA 4.524 4.524 4.357 0.167 RESID 101 (S): C 176.628 176.628 175.601 1.027 RESID 101 (S): CA 60.349 60.349 60.689 -0.340 RESID 101 (S): CB 64.741 64.741 63.468 1.273 RESID 101 (S): H 7.424 7.424 8.291 -0.867 RESID 102 (E): N 116.533 116.533 118.426 -1.893 RESID 102 (E): HA 4.744 4.744 4.526 0.218 RESID 102 (E): C 176.774 176.774 176.124 0.650 RESID 102 (E): CA 55.581 55.581 54.922 0.659 RESID 102 (E): CB 30.697 30.697 30.611 0.086 RESID 102 (E): H 8.487 8.487 7.905 0.582 RESID 103 (K): N 118.370 118.370 120.724 -2.354 RESID 103 (K): HA 4.178 4.178 3.810 0.368 RESID 103 (K): C 175.018 175.018 176.592 -1.574 RESID 103 (K): CA 57.329 57.329 57.710 -0.381 RESID 103 (K): CB 32.186 32.186 32.469 -0.284 RESID 103 (K): H 7.831 7.831 7.600 0.231 RESID 104 (D): N 123.500 123.500 125.590 -2.090 RESID 104 (D): HA 4.755 4.755 4.672 0.083 RESID 104 (D): C 177.383 177.383 177.247 0.136 RESID 104 (D): CA 53.846 53.846 53.264 0.582 RESID 104 (D): CB 43.411 43.411 43.059 0.352 RESID 104 (D): H 9.041 9.041 7.998 1.043 RESID 105 (E): N 125.448 125.448 120.255 5.193 RESID 105 (E): HA 4.180 4.180 4.111 0.069 RESID 105 (E): C 177.519 177.519 176.703 0.816 RESID 105 (E): CA 59.529 59.529 58.953 0.576 RESID 105 (E): CB 30.044 30.044 29.688 0.356 RESID 105 (E): H 8.906 8.906 8.806 0.100 RESID 106 (D): N 118.824 118.824 115.563 3.261 RESID 106 (D): HA 4.179 4.179 4.673 -0.494 RESID 106 (D): C 176.223 176.223 177.064 -0.841 RESID 106 (D): CA 54.756 54.756 53.553 1.203 RESID 106 (D): CB 39.999 39.999 39.992 0.007 RESID 106 (D): H 10.036 10.036 8.196 1.840 RESID 107 (G): N 105.866 105.866 106.673 -0.807 RESID 107 (G): C 175.136 175.136 174.373 0.763 RESID 107 (G): CA 45.222 45.222 45.440 -0.218 RESID 107 (G): H 8.001 8.001 7.773 0.228 RESID 108 (F): N 123.820 123.820 122.413 1.407 RESID 108 (F): HA 4.662 4.662 4.740 -0.078 RESID 108 (F): C 174.899 174.899 174.711 0.188 RESID 108 (F): CA 60.238 60.238 59.475 0.763 RESID 108 (F): CB 40.365 40.365 40.881 -0.516 RESID 108 (F): H 9.912 9.912 8.069 1.843 RESID 109 (L): N 120.130 120.130 124.079 -3.949 RESID 109 (L): HA 5.030 5.030 4.908 0.122 RESID 109 (L): C 173.916 173.916 174.745 -0.829 RESID 109 (L): CA 53.424 53.424 53.963 -0.539 RESID 109 (L): CB 45.203 45.203 44.499 0.704 RESID 109 (L): H 7.997 7.997 8.808 -0.811 RESID 110 (Y): N 126.579 126.579 126.725 -0.146 RESID 110 (Y): HA 5.003 5.003 4.676 0.327 RESID 110 (Y): C 176.671 176.671 175.331 1.340 RESID 110 (Y): CA 59.058 59.058 58.296 0.762 RESID 110 (Y): CB 39.556 39.556 39.252 0.304 RESID 110 (Y): H 9.377 9.377 9.073 0.304 RESID 111 (M): N 119.240 119.240 121.958 -2.718 RESID 111 (M): HA 5.486 5.486 5.296 0.190 RESID 111 (M): C 175.695 175.695 174.712 0.983 RESID 111 (M): CA 54.124 54.124 54.690 -0.566 RESID 111 (M): CB 36.960 36.960 37.654 -0.694 RESID 111 (M): H 9.658 9.658 9.026 0.632 RESID 112 (V): N 119.865 119.865 118.864 1.001 RESID 112 (V): HA 5.963 5.963 5.407 0.556 RESID 112 (V): C 175.058 175.058 174.490 0.568 RESID 112 (V): CA 58.911 58.911 60.472 -1.561 RESID 112 (V): CB 36.051 36.051 35.479 0.572 RESID 112 (V): H 8.794 8.794 9.245 -0.451 RESID 113 (Y): N 119.664 119.664 121.000 -1.336 RESID 113 (Y): HA 6.118 6.118 5.584 0.534 RESID 113 (Y): C 173.375 173.375 173.516 -0.141 RESID 113 (Y): CA 54.153 54.153 55.144 -0.991 RESID 113 (Y): CB 43.312 43.312 41.747 1.565 RESID 113 (Y): H 8.315 8.315 8.567 -0.252 RESID 114 (A): N 119.763 119.763 123.624 -3.861 RESID 114 (A): HA 4.800 4.800 5.035 -0.235 RESID 114 (A): C 176.216 176.216 175.185 1.031 RESID 114 (A): CA 51.132 51.132 51.873 -0.741 RESID 114 (A): CB 24.596 24.596 22.471 2.125 RESID 114 (A): H 8.465 8.465 8.861 -0.396 RESID 115 (S): N 114.763 114.763 116.002 -1.239 RESID 115 (S): HA 4.496 4.496 4.861 -0.365 RESID 115 (S): C 172.671 172.671 173.613 -0.942 RESID 115 (S): CA 58.651 58.651 57.297 1.354 RESID 115 (S): CB 63.526 63.526 62.559 0.966 RESID 115 (S): H 9.915 9.915 9.249 0.666 RESID 116 (Q): N 116.611 116.611 123.435 -6.824 RESID 116 (Q): HA 4.484 4.484 4.647 -0.163 RESID 116 (Q): C 172.733 172.733 173.824 -1.091 RESID 116 (Q): CA 53.926 53.926 55.964 -2.038 RESID 116 (Q): CB 32.358 32.358 31.271 1.087 RESID 116 (Q): H 7.219 7.219 8.110 -0.891 RESID 117 (E): N 117.623 117.623 120.661 -3.038 RESID 117 (E): HA 3.287 3.287 3.435 -0.148 RESID 117 (E): C 175.168 175.168 175.531 -0.363 RESID 117 (E): CA 56.882 56.882 56.178 0.704 RESID 117 (E): CB 30.522 30.522 29.520 1.002 RESID 117 (E): H 7.882 7.882 8.529 -0.647 RESID 118 (T): N 109.820 109.820 112.372 -2.552 RESID 118 (T): HA 4.066 4.066 4.332 -0.266 RESID 118 (T): C 172.355 172.355 174.099 -1.744 RESID 118 (T): CA 60.029 60.029 61.092 -1.063 RESID 118 (T): CB 70.480 70.480 69.425 1.055 RESID 118 (T): H 6.992 6.992 7.461 -0.469 N HA C CA CB H RESID 3 (M): 1.049 -0.726 1.002 0.819 -1.950 -0.405 RESID 4 (G): 1.437 ----- 1.409 0.648 ----- 0.247 RESID 5 (K): -1.459 0.001 0.986 0.407 1.152 -0.260 RESID 6 (T): -6.817 0.115 -0.297 -1.664 0.752 -0.212 RESID 7 (F): 2.625 -0.080 0.363 1.730 1.777 1.206 RESID 8 (K): -3.112 -0.227 -2.721 1.645 2.508 1.880 RESID 9 (Q): -5.026 0.012 -0.284 -1.132 1.040 -0.253 RESID 10 (R): 1.372 0.087 1.888 -0.159 0.554 -0.022 RESID 11 (R): 0.926 0.024 ----- -0.914 1.391 -0.807 RESID 12 (T): -2.390 -0.153 -1.011 0.287 0.883 0.521 RESID 13 (F): 0.585 -0.086 -1.163 -0.016 0.289 0.124 RESID 14 (E): -2.448 -0.234 1.262 0.327 0.102 0.050 RESID 15 (Q): 1.573 -0.127 -0.897 -0.071 1.222 -0.764 RESID 16 (R): 0.953 -0.064 -1.403 1.921 0.163 0.422 RESID 17 (V): -3.551 0.171 2.309 -0.174 0.731 -0.031 RESID 18 (E): 1.228 0.318 -0.844 -1.537 -0.060 -0.843 RESID 19 (D): 1.256 -0.001 1.161 -0.163 0.521 0.689 RESID 20 (V): -0.672 -0.204 -1.262 -0.972 -0.628 -0.239 RESID 21 (R): 2.013 -0.139 1.440 0.918 0.639 0.139 RESID 22 (L): -3.176 -0.019 1.634 -0.217 0.230 -0.084 RESID 23 (I): 2.070 0.089 -0.543 -2.106 1.305 0.079 RESID 24 (R): 2.471 -0.041 -0.229 -1.029 -0.840 0.119 RESID 25 (E): -1.034 -0.078 0.421 0.407 0.293 -0.368 RESID 26 (Q): -0.952 -0.091 -0.483 0.103 0.774 -0.520 RESID 27 (H): -1.823 -0.211 ----- 0.367 0.328 0.037 RESID 28 (P): ----- 0.111 ----- 0.332 0.409 ----- RESID 29 (T): 0.271 0.327 -0.785 -1.158 0.145 -0.474 RESID 30 (K): -3.210 -0.140 -0.312 -0.144 -0.426 -0.211 RESID 31 (I): 0.761 -0.181 ----- -3.092 -1.320 0.515 RESID 32 (P): ----- 0.298 -1.525 -0.457 0.437 ----- RESID 33 (V): 0.468 0.001 -0.195 0.905 -0.250 0.829 RESID 34 (I): 0.218 0.202 0.813 -1.577 -0.226 -0.315 RESID 35 (I): -3.325 0.180 0.239 2.111 1.934 0.013 RESID 36 (E): -4.384 0.080 -0.744 -0.670 1.220 -0.037 RESID 37 (R): -2.304 -0.850 0.558 0.409 0.351 0.294 RESID 38 (Y): 1.972 0.091 0.812 -0.766 -0.624 0.346 RESID 39 (K): 5.620 -0.042 ----- 0.913 -0.318 0.683 RESID 40 (G): ----- ----- -0.545 0.575 ----- -1.526 RESID 41 (E): 2.224 -0.095 0.600 0.485 0.984 -0.063 RESID 42 (K): 0.361 0.147 0.276 -0.758 1.281 0.513 RESID 43 (Q): 0.819 0.158 0.597 0.726 0.552 -0.276 RESID 44 (L): -2.199 0.115 ----- 0.078 1.746 0.677 RESID 45 (P): ----- 0.169 -0.433 -0.096 0.221 ----- RESID 46 (V): -2.486 -0.337 -0.994 0.379 0.515 0.164 RESID 47 (L): 2.182 -0.042 -1.680 0.031 1.054 -0.474 RESID 48 (D): -3.193 -0.205 -0.797 -0.246 -1.236 0.193 RESID 49 (K): 3.217 0.060 -0.672 -1.988 0.986 -0.286 RESID 50 (T): -3.401 0.018 -1.505 -0.201 1.588 -0.287 RESID 51 (K): -2.125 -0.455 -0.905 -0.761 -1.042 -0.404 RESID 52 (F): -0.630 0.571 -0.186 -0.048 -0.199 0.462 RESID 53 (L): -1.152 0.058 0.006 -0.792 0.999 0.497 RESID 54 (V): 3.146 -0.200 ----- 1.279 1.461 0.388 RESID 55 (P): ----- -0.308 -1.489 2.040 0.190 ----- RESID 56 (D): -3.280 -0.323 -0.957 -0.505 -0.437 0.181 RESID 57 (H): -2.243 0.077 0.527 -0.563 1.122 -0.560 RESID 58 (V): 1.519 -0.123 0.073 0.243 -0.430 0.140 RESID 59 (N): 1.239 -0.240 -0.243 0.030 -0.842 0.420 RESID 60 (M): -2.294 0.390 0.064 -0.940 -0.582 -0.371 RESID 61 (S): -1.275 0.045 0.658 -0.775 -0.423 0.073 RESID 62 (E): 1.511 -0.067 -0.077 -0.132 0.454 0.219 RESID 63 (L): -1.793 -0.015 -0.994 0.281 0.486 0.259 RESID 64 (I): -0.632 -0.286 -0.477 1.737 0.967 -0.153 RESID 65 (K): -2.408 -0.307 -0.122 0.764 0.258 -0.255 RESID 66 (I): 0.139 -0.116 0.741 -0.103 0.632 -0.344 RESID 67 (I): 0.571 -0.157 -0.589 -1.836 -2.342 0.462 RESID 68 (R): 0.344 -0.794 -0.149 1.140 0.710 0.017 RESID 69 (R): -3.649 0.094 1.359 -0.277 -0.043 -0.658 RESID 70 (R): 4.644 -0.115 0.422 0.861 0.627 0.176 RESID 71 (L): -1.748 -0.122 -1.607 -0.382 1.062 0.037 RESID 72 (Q): -0.815 -0.018 0.274 0.155 -0.446 0.062 RESID 73 (L): -3.520 0.025 0.915 0.138 0.256 -0.344 RESID 74 (N): 3.340 0.181 0.938 -1.118 -0.057 0.474 RESID 75 (A): 0.877 -0.376 0.735 1.122 -0.449 0.206 RESID 76 (N): -3.369 -0.055 0.399 0.181 -0.633 -0.203 RESID 77 (Q): 2.268 -0.406 0.645 1.010 -0.404 0.045 RESID 78 (A): 6.064 -0.454 1.267 1.496 -1.421 0.096 RESID 79 (F): 3.445 -0.306 -0.980 4.084 0.761 -0.496 RESID 80 (F): 9.138 -0.020 4.105 0.370 -0.538 -0.392 RESID 81 (L): 0.212 -0.413 -0.113 -0.659 -0.229 -0.231 RESID 82 (L): -0.459 0.219 2.176 0.253 -1.678 0.195 RESID 83 (V): 1.544 -0.107 -1.142 -0.130 2.290 0.075 RESID 84 (N): -1.370 -0.076 -0.161 0.212 1.024 0.229 RESID 85 (G): -3.438 ----- 0.343 0.508 ----- 0.562 RESID 86 (H): -1.653 0.333 0.123 -0.768 -1.308 -0.254 RESID 87 (S): -0.658 0.105 1.458 0.217 1.053 0.254 RESID 88 (M): 0.040 0.235 0.858 -0.057 -0.115 0.614 RESID 89 (V): -0.869 0.036 0.992 1.454 -1.118 0.460 RESID 90 (S): -6.220 -0.026 0.167 0.394 -1.126 0.033 RESID 91 (V): -1.909 0.209 0.369 -0.950 0.751 -0.480 RESID 92 (S): 2.229 -0.033 0.533 0.076 -0.211 0.215 RESID 93 (T): 0.437 -0.372 ----- 0.836 0.985 -0.067 RESID 94 (P): ----- -0.340 1.321 0.473 0.054 ----- RESID 95 (I): 0.422 0.119 -0.756 2.260 0.208 0.648 RESID 96 (S): 1.180 -0.007 0.500 -1.624 -1.131 0.314 RESID 97 (E): 2.094 0.107 0.896 -0.258 0.308 -0.418 RESID 98 (V): 0.159 0.202 -0.421 -0.672 0.641 -0.470 RESID 99 (Y): -2.470 -0.044 -0.817 0.340 0.390 0.663 RESID 100 (E): -2.893 0.103 -1.445 0.287 0.385 -0.844 RESID 101 (S): -6.046 0.167 1.027 -0.340 1.273 -0.867 RESID 102 (E): -1.893 0.218 0.650 0.659 0.086 0.582 RESID 103 (K): -2.354 0.368 -1.574 -0.381 -0.284 0.231 RESID 104 (D): -2.090 0.083 0.136 0.582 0.352 1.043 RESID 105 (E): 5.193 0.069 0.816 0.576 0.356 0.100 RESID 106 (D): 3.261 -0.494 -0.841 1.203 0.007 1.840 RESID 107 (G): -0.807 ----- 0.763 -0.218 ----- 0.228 RESID 108 (F): 1.407 -0.078 0.188 0.763 -0.516 1.843 RESID 109 (L): -3.949 0.122 -0.829 -0.539 0.704 -0.811 RESID 110 (Y): -0.146 0.327 1.340 0.762 0.304 0.304 RESID 111 (M): -2.718 0.190 0.983 -0.566 -0.694 0.632 RESID 112 (V): 1.001 0.556 0.568 -1.561 0.572 -0.451 RESID 113 (Y): -1.336 0.534 -0.141 -0.991 1.565 -0.252 RESID 114 (A): -3.861 -0.235 1.031 -0.741 2.125 -0.396 RESID 115 (S): -1.239 -0.365 -0.942 1.354 0.966 0.666 RESID 116 (Q): -6.824 -0.163 -1.091 -2.038 1.087 -0.891 RESID 117 (E): -3.038 -0.148 -0.363 0.704 1.002 -0.647 RESID 118 (T): -2.552 -0.266 -1.744 -1.063 1.055 -0.469 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 110 Average Difference: 0.487 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 121 Average Difference: 0.043 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 109 Average Difference: -0.057 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 117 Average Difference: -0.046 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 113 Average Difference: -0.280 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 111 Average Difference: -0.047 +/- 0.552 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 5.215 -0.879 RESID 2 (A): C 177.974 177.974 176.276 1.698 RESID 2 (A): CA 52.785 52.785 51.541 1.244 RESID 2 (A): CB 19.444 19.444 21.183 -1.739 RESID 3 (M): N 119.311 119.311 119.855 -0.544 RESID 3 (M): HA 4.451 4.451 4.739 -0.288 RESID 3 (M): C 176.913 176.913 175.973 0.940 RESID 3 (M): CA 55.679 55.679 54.840 0.839 RESID 3 (M): CB 32.590 32.590 35.306 -2.716 RESID 3 (M): H 8.638 8.638 8.583 0.055 RESID 4 (G): N 110.281 110.281 109.865 0.416 RESID 4 (G): C 174.180 174.180 173.933 0.247 RESID 4 (G): CA 45.495 45.495 44.790 0.705 RESID 4 (G): H 8.552 8.552 8.541 0.011 RESID 5 (K): N 120.818 120.818 126.010 -5.192 RESID 5 (K): HA 4.509 4.509 4.538 -0.029 RESID 5 (K): C 177.605 177.605 176.720 0.885 RESID 5 (K): CA 56.134 56.134 55.333 0.801 RESID 5 (K): CB 34.813 34.813 33.571 1.242 RESID 5 (K): H 8.133 8.133 8.326 -0.193 RESID 6 (T): N 114.781 114.781 114.329 0.452 RESID 6 (T): HA 4.421 4.421 4.397 0.024 RESID 6 (T): C 175.524 175.524 176.265 -0.741 RESID 6 (T): CA 61.127 61.127 60.839 0.288 RESID 6 (T): CB 69.926 69.926 70.115 -0.189 RESID 6 (T): H 8.483 8.483 8.366 0.117 RESID 7 (F): N 125.552 125.552 118.732 6.820 RESID 7 (F): HA 4.005 4.005 4.210 -0.205 RESID 7 (F): C 177.397 177.397 177.389 0.008 RESID 7 (F): CA 63.393 63.393 60.459 2.933 RESID 7 (F): CB 39.567 39.567 38.165 1.402 RESID 7 (F): H 10.245 10.245 8.554 1.691 RESID 8 (K): N 114.053 114.053 119.398 -5.345 RESID 8 (K): HA 3.835 3.835 4.007 -0.172 RESID 8 (K): C 175.520 175.520 178.147 -2.627 RESID 8 (K): CA 59.993 59.993 58.915 1.078 RESID 8 (K): CB 33.689 33.689 32.033 1.656 RESID 8 (K): H 8.775 8.775 7.220 1.555 RESID 9 (Q): N 113.516 113.516 116.725 -3.209 RESID 9 (Q): HA 4.149 4.149 4.120 0.029 RESID 9 (Q): C 177.615 177.615 178.535 -0.920 RESID 9 (Q): CA 56.819 56.819 57.827 -1.008 RESID 9 (Q): CB 30.019 30.019 28.898 1.121 RESID 9 (Q): H 7.355 7.355 7.314 0.041 RESID 10 (R): N 118.294 118.294 117.527 0.767 RESID 10 (R): HA 4.302 4.302 4.263 0.039 RESID 10 (R): C 179.380 179.380 177.414 1.966 RESID 10 (R): CA 57.268 57.268 57.383 -0.115 RESID 10 (R): CB 31.642 31.642 30.808 0.834 RESID 10 (R): H 7.936 7.936 8.015 -0.079 RESID 11 (R): N 121.137 121.137 119.950 1.187 RESID 11 (R): HA 4.680 4.680 4.613 0.067 RESID 11 (R): CA 53.453 53.453 54.973 -1.520 RESID 11 (R): CB 32.938 32.938 32.078 0.860 RESID 11 (R): H 7.390 7.390 7.591 -0.201 RESID 12 (T): N 116.819 116.819 119.035 -2.216 RESID 12 (T): HA 4.359 4.359 4.376 -0.017 RESID 12 (T): C 174.989 174.989 176.591 -1.602 RESID 12 (T): CA 61.748 61.748 62.551 -0.803 RESID 12 (T): CB 71.068 71.068 70.190 0.878 RESID 12 (T): H 8.953 8.953 8.535 0.418 RESID 13 (F): N 123.200 123.200 122.886 0.314 RESID 13 (F): HA 4.028 4.028 4.210 -0.182 RESID 13 (F): C 176.029 176.029 177.018 -0.989 RESID 13 (F): CA 62.864 62.864 62.329 0.535 RESID 13 (F): CB 39.560 39.560 39.185 0.375 RESID 13 (F): H 9.284 9.284 9.017 0.267 RESID 14 (E): N 115.414 115.414 117.576 -2.162 RESID 14 (E): HA 3.794 3.794 3.781 0.013 RESID 14 (E): C 180.081 180.081 178.972 1.109 RESID 14 (E): CA 60.619 60.619 59.716 0.903 RESID 14 (E): CB 28.852 28.852 29.042 -0.190 RESID 14 (E): H 8.973 8.973 8.735 0.238 RESID 15 (Q): N 119.276 119.276 118.057 1.219 RESID 15 (Q): HA 4.000 4.000 4.163 -0.163 RESID 15 (Q): C 177.978 177.978 178.641 -0.663 RESID 15 (Q): CA 58.835 58.835 58.208 0.627 RESID 15 (Q): CB 29.370 29.370 28.023 1.347 RESID 15 (Q): H 7.756 7.756 7.870 -0.114 RESID 16 (R): N 121.336 121.336 119.978 1.358 RESID 16 (R): HA 4.270 4.270 4.171 0.099 RESID 16 (R): C 177.416 177.416 178.747 -1.331 RESID 16 (R): CA 61.375 61.375 59.634 1.741 RESID 16 (R): CB 30.605 30.605 30.287 0.318 RESID 16 (R): H 8.645 8.645 8.238 0.407 RESID 17 (V): N 117.630 117.630 116.850 0.780 RESID 17 (V): HA 3.857 3.857 3.734 0.123 RESID 17 (V): C 179.748 179.748 177.565 2.183 RESID 17 (V): CA 65.726 65.726 65.778 -0.052 RESID 17 (V): CB 32.194 32.194 31.297 0.897 RESID 17 (V): H 8.373 8.373 8.075 0.298 RESID 18 (E): N 120.864 120.864 120.293 0.571 RESID 18 (E): HA 4.302 4.302 3.849 0.453 RESID 18 (E): C 177.728 177.728 178.173 -0.445 RESID 18 (E): CA 58.486 58.486 59.844 -1.358 RESID 18 (E): CB 29.382 29.382 29.391 -0.009 RESID 18 (E): H 7.368 7.368 7.949 -0.581 RESID 19 (D): N 121.425 121.425 119.813 1.612 RESID 19 (D): HA 4.434 4.434 4.420 0.014 RESID 19 (D): C 179.978 179.978 178.464 1.514 RESID 19 (D): CA 57.422 57.422 57.170 0.252 RESID 19 (D): CB 41.287 41.287 40.839 0.448 RESID 19 (D): H 8.671 8.671 7.975 0.696 RESID 20 (V): N 119.730 119.730 120.788 -1.058 RESID 20 (V): HA 3.205 3.205 3.474 -0.269 RESID 20 (V): C 176.284 176.284 177.110 -0.826 RESID 20 (V): CA 66.315 66.315 65.689 0.626 RESID 20 (V): CB 31.107 31.107 31.202 -0.095 RESID 20 (V): H 7.999 7.999 7.720 0.279 RESID 21 (R): N 121.455 121.455 119.711 1.744 RESID 21 (R): HA 3.814 3.814 3.955 -0.141 RESID 21 (R): C 180.120 180.120 178.690 1.430 RESID 21 (R): CA 59.830 59.830 58.920 0.910 RESID 21 (R): CB 29.946 29.946 28.966 0.980 RESID 21 (R): H 8.098 8.098 7.965 0.134 RESID 22 (L): N 117.826 117.826 120.622 -2.796 RESID 22 (L): HA 4.049 4.049 3.927 0.122 RESID 22 (L): C 180.115 180.115 179.247 0.868 RESID 22 (L): CA 57.790 57.790 58.056 -0.266 RESID 22 (L): CB 42.142 42.142 41.758 0.384 RESID 22 (L): H 8.207 8.207 8.162 0.045 RESID 23 (I): N 121.450 121.450 118.588 2.862 RESID 23 (I): HA 4.013 4.013 3.825 0.188 RESID 23 (I): C 178.149 178.149 178.546 -0.397 RESID 23 (I): CA 62.171 62.171 63.899 -1.728 RESID 23 (I): CB 38.106 38.106 36.765 1.341 RESID 23 (I): H 8.105 8.105 7.992 0.113 RESID 24 (R): N 121.139 121.139 119.230 1.909 RESID 24 (R): HA 3.987 3.987 4.250 -0.263 RESID 24 (R): C 178.702 178.702 179.165 -0.463 RESID 24 (R): CA 57.718 57.718 59.281 -1.562 RESID 24 (R): CB 28.769 28.769 29.746 -0.977 RESID 24 (R): H 8.601 8.601 8.487 0.114 RESID 25 (E): N 118.054 118.054 119.479 -1.425 RESID 25 (E): HA 4.026 4.026 4.201 -0.175 RESID 25 (E): C 178.492 178.492 178.808 -0.316 RESID 25 (E): CA 58.780 58.780 58.765 0.015 RESID 25 (E): CB 30.001 30.001 29.259 0.743 RESID 25 (E): H 7.423 7.423 7.810 -0.387 RESID 26 (Q): N 116.350 116.350 117.687 -1.337 RESID 26 (Q): HA 3.936 3.936 4.082 -0.146 RESID 26 (Q): C 176.305 176.305 177.145 -0.840 RESID 26 (Q): CA 57.503 57.503 57.532 -0.029 RESID 26 (Q): CB 30.207 30.207 29.699 0.508 RESID 26 (Q): H 7.524 7.524 7.736 -0.212 RESID 27 (H): N 116.017 116.017 119.713 -3.696 RESID 27 (H): HA 4.930 4.930 5.044 -0.114 RESID 27 (H): CA 53.054 53.054 53.633 -0.579 RESID 27 (H): CB 30.747 30.747 29.849 0.898 RESID 27 (H): H 8.284 8.284 8.328 -0.044 RESID 28 (P): HA 4.581 4.581 4.667 -0.086 RESID 28 (P): CA 64.919 64.919 64.618 0.301 RESID 28 (P): CB 32.455 32.455 32.425 0.030 RESID 29 (T): N 107.011 107.011 108.306 -1.295 RESID 29 (T): HA 4.599 4.599 4.341 0.258 RESID 29 (T): C 172.884 172.884 173.884 -1.000 RESID 29 (T): CA 60.810 60.810 61.285 -0.475 RESID 29 (T): CB 68.531 68.531 68.285 0.245 RESID 29 (T): H 7.890 7.890 8.280 -0.390 RESID 30 (K): N 117.679 117.679 122.332 -4.653 RESID 30 (K): HA 4.858 4.858 4.944 -0.086 RESID 30 (K): C 174.310 174.310 175.101 -0.791 RESID 30 (K): CA 53.751 53.751 53.787 -0.036 RESID 30 (K): CB 35.804 35.804 34.743 1.061 RESID 30 (K): H 7.441 7.441 7.526 -0.085 RESID 31 (I): N 122.849 122.849 123.760 -0.911 RESID 31 (I): HA 4.105 4.105 4.193 -0.088 RESID 31 (I): CA 54.801 54.801 56.194 -1.393 RESID 31 (I): CB 38.265 38.265 37.555 0.710 RESID 31 (I): H 9.304 9.304 8.849 0.455 RESID 32 (P): HA 5.159 5.159 4.870 0.289 RESID 32 (P): C 174.164 174.164 175.900 -1.736 RESID 32 (P): CA 61.503 61.503 62.195 -0.692 RESID 32 (P): CB 31.145 31.145 30.875 0.271 RESID 33 (V): N 125.606 125.606 125.254 0.352 RESID 33 (V): HA 5.213 5.213 5.110 0.103 RESID 33 (V): C 173.654 173.654 173.784 -0.130 RESID 33 (V): CA 60.044 60.044 58.947 1.097 RESID 33 (V): CB 35.604 35.604 35.923 -0.319 RESID 33 (V): H 9.424 9.424 8.779 0.645 RESID 34 (I): N 128.241 128.241 126.255 1.986 RESID 34 (I): HA 4.833 4.833 4.795 0.038 RESID 34 (I): C 175.605 175.605 175.048 0.557 RESID 34 (I): CA 56.765 56.765 58.063 -1.298 RESID 34 (I): CB 36.799 36.799 38.260 -1.461 RESID 34 (I): H 8.721 8.721 8.984 -0.263 RESID 35 (I): N 125.650 125.650 127.940 -2.290 RESID 35 (I): HA 4.836 4.836 4.910 -0.074 RESID 35 (I): C 174.887 174.887 175.016 -0.129 RESID 35 (I): CA 60.945 60.945 60.310 0.635 RESID 35 (I): CB 39.210 39.210 38.614 0.596 RESID 35 (I): H 9.034 9.034 9.116 -0.082 RESID 36 (E): N 122.657 122.657 125.990 -3.333 RESID 36 (E): HA 4.861 4.861 4.963 -0.102 RESID 36 (E): C 173.848 173.848 174.627 -0.779 RESID 36 (E): CA 53.932 53.932 53.758 0.174 RESID 36 (E): CB 35.282 35.282 34.038 1.244 RESID 36 (E): H 8.303 8.303 8.589 -0.286 RESID 37 (R): N 123.228 123.228 122.692 0.536 RESID 37 (R): HA 2.726 2.726 3.578 -0.852 RESID 37 (R): C 176.359 176.359 175.733 0.626 RESID 37 (R): CA 56.359 56.359 55.538 0.821 RESID 37 (R): CB 31.341 31.341 30.827 0.514 RESID 37 (R): H 8.856 8.856 8.574 0.282 RESID 38 (Y): N 128.981 128.981 128.511 0.470 RESID 38 (Y): HA 4.352 4.352 4.280 0.072 RESID 38 (Y): C 177.316 177.316 177.112 0.204 RESID 38 (Y): CA 57.712 57.712 57.974 -0.262 RESID 38 (Y): CB 39.472 39.472 39.950 -0.478 RESID 38 (Y): H 8.628 8.628 8.393 0.235 RESID 39 (K): N 130.635 130.635 127.102 3.533 RESID 39 (K): HA 3.822 3.822 3.759 0.063 RESID 39 (K): CA 58.887 58.887 57.932 0.955 RESID 39 (K): CB 31.771 31.771 31.567 0.204 RESID 39 (K): H 8.594 8.594 8.075 0.519 RESID 40 (G): C 173.447 173.447 174.483 -1.036 RESID 40 (G): CA 44.663 44.663 44.599 0.064 RESID 40 (G): H 5.188 5.188 6.212 -1.024 RESID 41 (E): N 122.836 122.836 120.990 1.846 RESID 41 (E): HA 4.257 4.257 4.255 0.002 RESID 41 (E): C 176.524 176.524 176.215 0.309 RESID 41 (E): CA 56.525 56.525 56.612 -0.087 RESID 41 (E): CB 30.985 30.985 29.645 1.341 RESID 41 (E): H 7.380 7.380 7.468 -0.088 RESID 42 (K): N 124.040 124.040 125.612 -1.572 RESID 42 (K): HA 4.675 4.675 4.471 0.204 RESID 42 (K): C 177.538 177.538 176.972 0.566 RESID 42 (K): CA 55.840 55.840 56.755 -0.916 RESID 42 (K): CB 34.979 34.979 32.984 1.995 RESID 42 (K): H 9.034 9.034 8.497 0.537 RESID 43 (Q): N 119.259 119.259 118.466 0.793 RESID 43 (Q): HA 4.542 4.542 4.402 0.140 RESID 43 (Q): C 177.336 177.336 176.445 0.891 RESID 43 (Q): CA 57.673 57.673 56.648 1.025 RESID 43 (Q): CB 30.782 30.782 30.054 0.728 RESID 43 (Q): H 8.435 8.435 8.923 -0.488 RESID 44 (L): N 120.760 120.760 123.723 -2.963 RESID 44 (L): HA 4.695 4.695 4.647 0.048 RESID 44 (L): CA 53.245 53.245 52.857 0.388 RESID 44 (L): CB 43.596 43.596 41.909 1.687 RESID 44 (L): H 9.126 9.126 8.460 0.666 RESID 45 (P): HA 4.717 4.717 4.635 0.082 RESID 45 (P): C 175.797 175.797 176.741 -0.944 RESID 45 (P): CA 62.111 62.111 62.352 -0.242 RESID 45 (P): CB 32.592 32.592 32.378 0.214 RESID 46 (V): N 119.052 119.052 121.512 -2.460 RESID 46 (V): HA 3.867 3.867 4.123 -0.256 RESID 46 (V): C 175.640 175.640 176.349 -0.709 RESID 46 (V): CA 62.944 62.944 62.306 0.638 RESID 46 (V): CB 32.799 32.799 33.026 -0.227 RESID 46 (V): H 8.543 8.543 8.322 0.221 RESID 47 (L): N 130.203 130.203 123.357 6.846 RESID 47 (L): HA 4.309 4.309 4.687 -0.378 RESID 47 (L): C 176.198 176.198 176.916 -0.718 RESID 47 (L): CA 55.006 55.006 54.152 0.854 RESID 47 (L): CB 43.832 43.832 43.837 -0.006 RESID 47 (L): H 7.799 7.799 8.544 -0.745 RESID 48 (D): N 122.403 122.403 122.350 0.053 RESID 48 (D): HA 4.263 4.263 4.517 -0.254 RESID 48 (D): C 175.294 175.294 175.196 0.098 RESID 48 (D): CA 55.832 55.832 55.967 -0.135 RESID 48 (D): CB 40.184 40.184 41.145 -0.961 RESID 48 (D): H 8.780 8.780 8.771 0.009 RESID 49 (K): N 119.569 119.569 115.689 3.880 RESID 49 (K): HA 4.585 4.585 4.569 0.016 RESID 49 (K): C 174.678 174.678 175.497 -0.819 RESID 49 (K): CA 53.652 53.652 55.261 -1.609 RESID 49 (K): CB 35.945 35.945 35.146 0.799 RESID 49 (K): H 7.280 7.280 7.543 -0.263 RESID 50 (T): N 110.862 110.862 111.891 -1.029 RESID 50 (T): HA 4.811 4.811 4.929 -0.118 RESID 50 (T): C 172.425 172.425 174.382 -1.957 RESID 50 (T): CA 62.645 62.645 63.165 -0.520 RESID 50 (T): CB 71.648 71.648 70.287 1.361 RESID 50 (T): H 8.042 8.042 8.186 -0.144 RESID 51 (K): N 120.008 120.008 123.027 -3.019 RESID 51 (K): HA 4.625 4.625 4.494 0.131 RESID 51 (K): C 175.082 175.082 175.937 -0.855 RESID 51 (K): CA 54.704 54.704 57.072 -2.368 RESID 51 (K): CB 32.376 32.376 32.431 -0.055 RESID 51 (K): H 7.119 7.119 7.837 -0.718 RESID 52 (F): N 122.640 122.640 124.847 -2.207 RESID 52 (F): HA 5.337 5.337 4.747 0.590 RESID 52 (F): C 174.213 174.213 173.945 0.268 RESID 52 (F): CA 56.611 56.611 56.963 -0.352 RESID 52 (F): CB 43.140 43.140 43.265 -0.125 RESID 52 (F): H 9.709 9.709 9.177 0.532 RESID 53 (L): N 122.157 122.157 123.358 -1.201 RESID 53 (L): HA 4.947 4.947 4.976 -0.029 RESID 53 (L): C 175.769 175.769 175.532 0.237 RESID 53 (L): CA 52.957 52.957 53.553 -0.596 RESID 53 (L): CB 44.415 44.415 44.239 0.176 RESID 53 (L): H 8.959 8.959 8.484 0.475 RESID 54 (V): N 124.919 124.919 124.570 0.349 RESID 54 (V): HA 4.559 4.559 4.600 -0.041 RESID 54 (V): CA 59.130 59.130 58.165 0.965 RESID 54 (V): CB 34.968 34.968 33.666 1.302 RESID 54 (V): H 8.922 8.922 8.466 0.456 RESID 55 (P): HA 4.441 4.441 4.980 -0.539 RESID 55 (P): C 176.594 176.594 178.054 -1.460 RESID 55 (P): CA 64.315 64.315 62.075 2.240 RESID 55 (P): CB 32.665 32.665 32.444 0.221 RESID 56 (D): N 120.522 120.522 122.663 -2.141 RESID 56 (D): HA 3.862 3.862 4.233 -0.371 RESID 56 (D): C 175.809 175.809 176.400 -0.591 RESID 56 (D): CA 56.749 56.749 56.380 0.369 RESID 56 (D): CB 40.510 40.510 40.358 0.152 RESID 56 (D): H 8.347 8.347 8.802 -0.455 RESID 57 (H): N 113.482 113.482 116.028 -2.546 RESID 57 (H): HA 4.720 4.720 4.546 0.174 RESID 57 (H): C 176.507 176.507 174.686 1.821 RESID 57 (H): CA 55.589 55.589 56.562 -0.973 RESID 57 (H): CB 30.643 30.643 30.163 0.480 RESID 57 (H): H 7.557 7.557 8.072 -0.515 RESID 58 (V): N 123.279 123.279 121.103 2.176 RESID 58 (V): HA 3.836 3.836 4.194 -0.358 RESID 58 (V): C 175.019 175.019 174.304 0.715 RESID 58 (V): CA 62.823 62.823 60.490 2.333 RESID 58 (V): CB 32.310 32.310 34.447 -2.137 RESID 58 (V): H 7.345 7.345 7.316 0.029 RESID 59 (N): N 123.781 123.781 121.826 1.955 RESID 59 (N): HA 5.126 5.126 4.914 0.212 RESID 59 (N): C 176.558 176.558 176.167 0.391 RESID 59 (N): CA 51.485 51.485 51.974 -0.489 RESID 59 (N): CB 40.107 40.107 40.173 -0.066 RESID 59 (N): H 8.735 8.735 8.316 0.419 RESID 60 (M): N 117.453 117.453 117.912 -0.459 RESID 60 (M): HA 4.395 4.395 4.143 0.252 RESID 60 (M): C 178.144 178.144 178.058 0.086 RESID 60 (M): CA 57.097 57.097 57.820 -0.723 RESID 60 (M): CB 30.140 30.140 30.936 -0.796 RESID 60 (M): H 8.227 8.227 8.652 -0.425 RESID 61 (S): N 114.216 114.216 115.982 -1.766 RESID 61 (S): HA 4.111 4.111 4.139 -0.028 RESID 61 (S): C 177.335 177.335 177.012 0.323 RESID 61 (S): CA 61.590 61.590 62.311 -0.721 RESID 61 (S): CB 62.402 62.402 62.754 -0.352 RESID 61 (S): H 8.464 8.464 8.184 0.280 RESID 62 (E): N 123.004 123.004 121.414 1.590 RESID 62 (E): HA 4.047 4.047 4.128 -0.081 RESID 62 (E): C 178.686 178.686 178.763 -0.077 RESID 62 (E): CA 58.625 58.625 58.679 -0.054 RESID 62 (E): CB 29.654 29.654 29.283 0.371 RESID 62 (E): H 7.994 7.994 7.857 0.137 RESID 63 (L): N 120.818 120.818 121.803 -0.985 RESID 63 (L): HA 3.965 3.965 3.990 -0.025 RESID 63 (L): C 178.046 178.046 178.798 -0.752 RESID 63 (L): CA 57.920 57.920 58.100 -0.180 RESID 63 (L): CB 41.624 41.624 41.342 0.282 RESID 63 (L): H 8.130 8.130 7.778 0.352 RESID 64 (I): N 118.528 118.528 119.439 -0.911 RESID 64 (I): HA 3.369 3.369 3.569 -0.200 RESID 64 (I): C 177.127 177.127 177.641 -0.514 RESID 64 (I): CA 66.678 66.678 65.790 0.888 RESID 64 (I): CB 38.444 38.444 37.733 0.711 RESID 64 (I): H 8.488 8.488 8.544 -0.056 RESID 65 (K): N 118.336 118.336 120.937 -2.601 RESID 65 (K): HA 3.701 3.701 3.969 -0.268 RESID 65 (K): C 179.291 179.291 179.208 0.083 RESID 65 (K): CA 60.440 60.440 59.681 0.759 RESID 65 (K): CB 32.371 32.371 32.165 0.206 RESID 65 (K): H 7.347 7.347 7.692 -0.345 RESID 66 (I): N 120.171 120.171 120.232 -0.061 RESID 66 (I): HA 3.578 3.578 3.696 -0.118 RESID 66 (I): C 178.873 178.873 178.156 0.717 RESID 66 (I): CA 65.160 65.160 65.419 -0.259 RESID 66 (I): CB 38.633 38.633 37.879 0.754 RESID 66 (I): H 7.901 7.901 8.320 -0.419 RESID 67 (I): N 121.185 121.185 121.212 -0.027 RESID 67 (I): HA 3.446 3.446 3.419 0.027 RESID 67 (I): C 177.150 177.150 177.613 -0.463 RESID 67 (I): CA 62.806 62.806 64.912 -2.106 RESID 67 (I): CB 34.995 34.995 37.369 -2.374 RESID 67 (I): H 8.290 8.290 8.041 0.249 RESID 68 (R): N 119.173 119.173 118.655 0.518 RESID 68 (R): HA 2.931 2.931 3.728 -0.797 RESID 68 (R): C 178.496 178.496 178.673 -0.177 RESID 68 (R): CA 60.636 60.636 59.525 1.111 RESID 68 (R): CB 30.440 30.440 29.800 0.640 RESID 68 (R): H 8.438 8.438 8.482 -0.044 RESID 69 (R): N 116.511 116.511 120.493 -3.982 RESID 69 (R): HA 4.134 4.134 4.042 0.092 RESID 69 (R): C 180.262 180.262 178.623 1.639 RESID 69 (R): CA 58.707 58.707 58.702 0.005 RESID 69 (R): CB 29.953 29.953 29.894 0.059 RESID 69 (R): H 7.497 7.497 8.279 -0.782 RESID 70 (R): N 123.297 123.297 118.328 4.969 RESID 70 (R): HA 4.016 4.016 4.106 -0.090 RESID 70 (R): C 178.700 178.700 178.469 0.231 RESID 70 (R): CA 59.460 59.460 58.563 0.897 RESID 70 (R): CB 30.312 30.312 29.580 0.732 RESID 70 (R): H 8.075 8.075 7.889 0.186 RESID 71 (L): N 116.829 116.829 119.180 -2.351 RESID 71 (L): HA 4.065 4.065 4.129 -0.064 RESID 71 (L): C 174.956 174.956 176.159 -1.203 RESID 71 (L): CA 55.126 55.126 56.066 -0.940 RESID 71 (L): CB 43.246 43.246 42.627 0.619 RESID 71 (L): H 7.719 7.719 7.678 0.041 RESID 72 (Q): N 114.991 114.991 114.389 0.602 RESID 72 (Q): HA 3.836 3.836 3.968 -0.132 RESID 72 (Q): C 175.683 175.683 174.879 0.804 RESID 72 (Q): CA 56.325 56.325 55.752 0.573 RESID 72 (Q): CB 26.004 26.004 25.527 0.476 RESID 72 (Q): H 7.744 7.744 7.633 0.111 RESID 73 (L): N 115.045 115.045 120.583 -5.538 RESID 73 (L): HA 4.236 4.236 4.113 0.123 RESID 73 (L): C 178.762 178.762 176.690 2.072 RESID 73 (L): CA 54.386 54.386 54.778 -0.392 RESID 73 (L): CB 42.091 42.091 41.986 0.105 RESID 73 (L): H 7.500 7.500 7.795 -0.295 RESID 74 (N): N 121.700 121.700 123.833 -2.133 RESID 74 (N): HA 4.690 4.690 4.485 0.205 RESID 74 (N): C 176.617 176.617 176.081 0.536 RESID 74 (N): CA 52.685 52.685 53.980 -1.295 RESID 74 (N): CB 39.598 39.598 39.917 -0.319 RESID 74 (N): H 9.045 9.045 8.607 0.438 RESID 75 (A): N 123.952 123.952 121.541 2.411 RESID 75 (A): HA 3.964 3.964 4.405 -0.441 RESID 75 (A): C 178.131 178.131 178.035 0.096 RESID 75 (A): CA 54.868 54.868 53.282 1.586 RESID 75 (A): CB 18.718 18.718 19.558 -0.840 RESID 75 (A): H 8.784 8.784 8.470 0.314 RESID 76 (N): N 112.295 112.295 116.358 -4.063 RESID 76 (N): HA 4.580 4.580 4.661 -0.081 RESID 76 (N): C 175.448 175.448 175.428 0.020 RESID 76 (N): CA 53.214 53.214 53.721 -0.507 RESID 76 (N): CB 38.320 38.320 39.138 -0.818 RESID 76 (N): H 8.391 8.391 8.586 -0.195 RESID 77 (Q): N 120.577 120.577 118.571 2.006 RESID 77 (Q): HA 4.273 4.273 4.745 -0.472 RESID 77 (Q): C 175.045 175.045 173.422 1.623 RESID 77 (Q): CA 55.805 55.805 54.987 0.818 RESID 77 (Q): CB 30.157 30.157 31.912 -1.755 RESID 77 (Q): H 7.552 7.552 7.515 0.037 RESID 78 (A): N 130.670 130.670 122.922 7.748 RESID 78 (A): HA 4.171 4.171 4.674 -0.503 RESID 78 (A): C 176.512 176.512 175.280 1.232 RESID 78 (A): CA 52.842 52.842 51.105 1.737 RESID 78 (A): CB 20.060 20.060 21.626 -1.566 RESID 78 (A): H 8.799 8.799 8.721 0.078 RESID 79 (F): N 119.325 119.325 116.943 2.382 RESID 79 (F): HA 4.434 4.434 5.213 -0.779 RESID 79 (F): C 171.726 171.726 173.001 -1.275 RESID 79 (F): CA 59.145 59.145 55.366 3.779 RESID 79 (F): CB 42.171 42.171 42.011 0.161 RESID 79 (F): H 7.664 7.664 8.211 -0.547 RESID 80 (F): N 126.314 126.314 117.964 8.350 RESID 80 (F): HA 4.392 4.392 4.184 0.208 RESID 80 (F): C 177.169 177.169 173.144 4.025 RESID 80 (F): CA 56.653 56.653 56.317 0.336 RESID 80 (F): CB 41.933 41.933 42.904 -0.971 RESID 80 (F): H 8.508 8.508 8.951 -0.443 RESID 81 (L): N 121.426 121.426 122.145 -0.719 RESID 81 (L): HA 4.851 4.851 5.243 -0.392 RESID 81 (L): C 174.488 174.488 175.001 -0.513 RESID 81 (L): CA 53.197 53.197 53.976 -0.779 RESID 81 (L): CB 45.100 45.100 44.600 0.500 RESID 81 (L): H 8.229 8.229 8.551 -0.322 RESID 82 (L): N 125.155 125.155 127.555 -2.400 RESID 82 (L): HA 4.833 4.833 4.597 0.236 RESID 82 (L): C 177.166 177.166 175.558 1.608 RESID 82 (L): CA 54.197 54.197 53.945 0.252 RESID 82 (L): CB 43.442 43.442 44.715 -1.274 RESID 82 (L): H 9.400 9.400 9.304 0.096 RESID 83 (V): N 123.886 123.886 119.938 3.948 RESID 83 (V): HA 4.379 4.379 4.562 -0.183 RESID 83 (V): C 175.810 175.810 176.149 -0.339 RESID 83 (V): CA 61.677 61.677 61.260 0.417 RESID 83 (V): CB 33.758 33.758 33.504 0.254 RESID 83 (V): H 8.721 8.721 8.320 0.401 RESID 84 (N): N 126.474 126.474 127.335 -0.861 RESID 84 (N): HA 4.396 4.396 4.456 -0.060 RESID 84 (N): C 175.164 175.164 175.271 -0.107 RESID 84 (N): CA 54.738 54.738 54.633 0.105 RESID 84 (N): CB 37.950 37.950 37.333 0.617 RESID 84 (N): H 9.707 9.707 9.659 0.048 RESID 85 (G): N 101.296 101.296 104.358 -3.062 RESID 85 (G): C 173.680 173.680 173.527 0.153 RESID 85 (G): CA 45.603 45.603 45.376 0.227 RESID 85 (G): H 8.644 8.644 8.670 -0.026 RESID 86 (H): N 117.238 117.238 115.793 1.445 RESID 86 (H): HA 5.017 5.017 4.793 0.224 RESID 86 (H): C 173.841 173.841 173.787 0.054 RESID 86 (H): CA 53.796 53.796 52.996 0.800 RESID 86 (H): CB 31.280 31.280 31.948 -0.668 RESID 86 (H): H 7.918 7.918 8.175 -0.257 RESID 87 (S): N 118.179 118.179 120.176 -1.997 RESID 87 (S): HA 4.699 4.699 4.439 0.260 RESID 87 (S): C 175.904 175.904 174.313 1.591 RESID 87 (S): CA 58.271 58.271 58.189 0.082 RESID 87 (S): CB 63.735 63.735 62.151 1.584 RESID 87 (S): H 8.977 8.977 8.816 0.161 RESID 88 (M): N 125.472 125.472 122.963 2.509 RESID 88 (M): HA 4.830 4.830 4.626 0.204 RESID 88 (M): C 176.419 176.419 175.154 1.265 RESID 88 (M): CA 54.899 54.899 55.403 -0.504 RESID 88 (M): CB 33.336 33.336 33.786 -0.450 RESID 88 (M): H 9.184 9.184 7.986 1.198 RESID 89 (V): N 120.747 120.747 122.062 -1.315 RESID 89 (V): HA 4.232 4.232 4.207 0.025 RESID 89 (V): C 175.958 175.958 176.046 -0.088 RESID 89 (V): CA 63.154 63.154 61.496 1.658 RESID 89 (V): CB 31.878 31.878 32.993 -1.115 RESID 89 (V): H 8.233 8.233 7.548 0.685 RESID 90 (S): N 117.362 117.362 121.382 -4.020 RESID 90 (S): HA 4.590 4.590 4.595 -0.005 RESID 90 (S): C 175.741 175.741 176.000 -0.259 RESID 90 (S): CA 57.717 57.717 58.329 -0.612 RESID 90 (S): CB 63.223 63.223 63.724 -0.501 RESID 90 (S): H 8.482 8.482 8.673 -0.191 RESID 91 (V): N 120.466 120.466 122.688 -2.222 RESID 91 (V): HA 4.047 4.047 3.725 0.322 RESID 91 (V): C 176.329 176.329 175.841 0.488 RESID 91 (V): CA 63.492 63.492 64.863 -1.371 RESID 91 (V): CB 32.568 32.568 31.738 0.830 RESID 91 (V): H 8.188 8.188 8.591 -0.403 RESID 92 (S): N 116.398 116.398 112.850 3.548 RESID 92 (S): HA 4.636 4.636 4.468 0.168 RESID 92 (S): C 174.159 174.159 174.590 -0.431 RESID 92 (S): CA 57.805 57.805 58.501 -0.696 RESID 92 (S): CB 63.046 63.046 62.752 0.295 RESID 92 (S): H 8.370 8.370 8.120 0.250 RESID 93 (T): N 119.211 119.211 119.981 -0.770 RESID 93 (T): HA 4.484 4.484 4.636 -0.152 RESID 93 (T): CA 60.884 60.884 60.612 0.272 RESID 93 (T): CB 70.609 70.609 68.988 1.621 RESID 93 (T): H 7.416 7.416 7.661 -0.245 RESID 94 (P): HA 4.440 4.440 4.479 -0.039 RESID 94 (P): C 178.775 178.775 177.226 1.549 RESID 94 (P): CA 62.943 62.943 62.572 0.371 RESID 94 (P): CB 32.649 32.649 32.290 0.359 RESID 95 (I): N 124.174 124.174 124.321 -0.147 RESID 95 (I): HA 3.949 3.949 3.788 0.161 RESID 95 (I): C 176.498 176.498 176.874 -0.376 RESID 95 (I): CA 63.904 63.904 62.781 1.123 RESID 95 (I): CB 38.182 38.182 38.116 0.066 RESID 95 (I): H 9.305 9.305 7.815 1.490 RESID 96 (S): N 116.920 116.920 115.052 1.868 RESID 96 (S): HA 4.029 4.029 4.089 -0.060 RESID 96 (S): C 176.574 176.574 176.215 0.359 RESID 96 (S): CA 61.356 61.356 62.102 -0.746 RESID 96 (S): CB 61.723 61.723 62.670 -0.947 RESID 96 (S): H 8.335 8.335 8.604 -0.269 RESID 97 (E): N 123.255 123.255 122.373 0.882 RESID 97 (E): HA 4.278 4.278 4.171 0.107 RESID 97 (E): C 179.716 179.716 178.856 0.860 RESID 97 (E): CA 58.792 58.792 58.680 0.112 RESID 97 (E): CB 29.562 29.562 29.277 0.285 RESID 97 (E): H 7.376 7.376 7.785 -0.409 RESID 98 (V): N 121.137 121.137 121.158 -0.021 RESID 98 (V): HA 3.802 3.802 3.653 0.149 RESID 98 (V): C 177.637 177.637 178.014 -0.377 RESID 98 (V): CA 65.824 65.824 66.723 -0.899 RESID 98 (V): CB 32.154 32.154 31.600 0.554 RESID 98 (V): H 7.387 7.387 7.818 -0.431 RESID 99 (Y): N 118.927 118.927 121.331 -2.404 RESID 99 (Y): HA 3.990 3.990 4.007 -0.017 RESID 99 (Y): C 176.081 176.081 177.147 -1.066 RESID 99 (Y): CA 62.223 62.223 61.301 0.922 RESID 99 (Y): CB 38.982 38.982 38.420 0.561 RESID 99 (Y): H 9.048 9.048 8.458 0.590 RESID 100 (E): N 113.894 113.894 116.363 -2.469 RESID 100 (E): HA 3.846 3.846 3.855 -0.009 RESID 100 (E): C 177.989 177.989 178.283 -0.294 RESID 100 (E): CA 59.087 59.087 58.531 0.556 RESID 100 (E): CB 29.382 29.382 29.051 0.331 RESID 100 (E): H 7.422 7.422 8.063 -0.641 RESID 101 (S): N 108.991 108.991 113.984 -4.993 RESID 101 (S): HA 4.524 4.524 4.398 0.126 RESID 101 (S): C 176.628 176.628 175.482 1.146 RESID 101 (S): CA 60.349 60.349 60.493 -0.144 RESID 101 (S): CB 64.741 64.741 64.166 0.575 RESID 101 (S): H 7.424 7.424 7.847 -0.423 RESID 102 (E): N 116.533 116.533 119.460 -2.927 RESID 102 (E): HA 4.744 4.744 4.669 0.075 RESID 102 (E): C 176.774 176.774 175.569 1.205 RESID 102 (E): CA 55.581 55.581 55.247 0.334 RESID 102 (E): CB 30.697 30.697 30.271 0.426 RESID 102 (E): H 8.487 8.487 8.101 0.386 RESID 103 (K): N 118.370 118.370 119.665 -1.295 RESID 103 (K): HA 4.178 4.178 3.916 0.262 RESID 103 (K): C 175.018 175.018 176.654 -1.636 RESID 103 (K): CA 57.329 57.329 56.991 0.338 RESID 103 (K): CB 32.186 32.186 32.035 0.151 RESID 103 (K): H 7.831 7.831 7.673 0.158 RESID 104 (D): N 123.500 123.500 123.794 -0.294 RESID 104 (D): HA 4.755 4.755 4.760 -0.005 RESID 104 (D): C 177.383 177.383 177.566 -0.183 RESID 104 (D): CA 53.846 53.846 52.881 0.965 RESID 104 (D): CB 43.411 43.411 43.497 -0.086 RESID 104 (D): H 9.041 9.041 8.148 0.893 RESID 105 (E): N 125.448 125.448 120.133 5.315 RESID 105 (E): HA 4.180 4.180 4.173 0.007 RESID 105 (E): C 177.519 177.519 176.939 0.580 RESID 105 (E): CA 59.529 59.529 58.857 0.672 RESID 105 (E): CB 30.044 30.044 29.638 0.406 RESID 105 (E): H 8.906 8.906 8.836 0.070 RESID 106 (D): N 118.824 118.824 119.266 -0.442 RESID 106 (D): HA 4.179 4.179 4.741 -0.562 RESID 106 (D): C 176.223 176.223 176.861 -0.638 RESID 106 (D): CA 54.756 54.756 55.394 -0.638 RESID 106 (D): CB 39.999 39.999 41.357 -1.358 RESID 106 (D): H 10.036 10.036 8.508 1.528 RESID 107 (G): N 105.866 105.866 104.594 1.272 RESID 107 (G): C 175.136 175.136 173.915 1.221 RESID 107 (G): CA 45.222 45.222 45.053 0.168 RESID 107 (G): H 8.001 8.001 8.125 -0.124 RESID 108 (F): N 123.820 123.820 121.084 2.736 RESID 108 (F): HA 4.662 4.662 4.999 -0.337 RESID 108 (F): C 174.899 174.899 174.951 -0.052 RESID 108 (F): CA 60.238 60.238 59.083 1.155 RESID 108 (F): CB 40.365 40.365 40.034 0.331 RESID 108 (F): H 9.912 9.912 7.716 2.196 RESID 109 (L): N 120.130 120.130 120.355 -0.225 RESID 109 (L): HA 5.030 5.030 4.852 0.178 RESID 109 (L): C 173.916 173.916 174.931 -1.015 RESID 109 (L): CA 53.424 53.424 53.646 -0.222 RESID 109 (L): CB 45.203 45.203 44.964 0.239 RESID 109 (L): H 7.997 7.997 8.499 -0.502 RESID 110 (Y): N 126.579 126.579 125.415 1.164 RESID 110 (Y): HA 5.003 5.003 4.720 0.283 RESID 110 (Y): C 176.671 176.671 175.159 1.512 RESID 110 (Y): CA 59.058 59.058 58.259 0.799 RESID 110 (Y): CB 39.556 39.556 39.918 -0.362 RESID 110 (Y): H 9.377 9.377 9.036 0.341 RESID 111 (M): N 119.240 119.240 122.009 -2.769 RESID 111 (M): HA 5.486 5.486 5.254 0.232 RESID 111 (M): C 175.695 175.695 174.607 1.088 RESID 111 (M): CA 54.124 54.124 54.937 -0.813 RESID 111 (M): CB 36.960 36.960 37.111 -0.151 RESID 111 (M): H 9.658 9.658 9.154 0.504 RESID 112 (V): N 119.865 119.865 121.177 -1.312 RESID 112 (V): HA 5.963 5.963 5.398 0.565 RESID 112 (V): C 175.058 175.058 174.892 0.166 RESID 112 (V): CA 58.911 58.911 59.958 -1.047 RESID 112 (V): CB 36.051 36.051 35.564 0.487 RESID 112 (V): H 8.794 8.794 8.623 0.171 RESID 113 (Y): N 119.664 119.664 120.674 -1.010 RESID 113 (Y): HA 6.118 6.118 5.851 0.267 RESID 113 (Y): C 173.375 173.375 173.387 -0.012 RESID 113 (Y): CA 54.153 54.153 55.319 -1.166 RESID 113 (Y): CB 43.312 43.312 41.968 1.344 RESID 113 (Y): H 8.315 8.315 8.612 -0.297 RESID 114 (A): N 119.763 119.763 123.782 -4.019 RESID 114 (A): HA 4.800 4.800 5.074 -0.274 RESID 114 (A): C 176.216 176.216 175.202 1.014 RESID 114 (A): CA 51.132 51.132 51.941 -0.809 RESID 114 (A): CB 24.596 24.596 22.480 2.116 RESID 114 (A): H 8.465 8.465 9.058 -0.593 RESID 115 (S): N 114.763 114.763 115.919 -1.156 RESID 115 (S): HA 4.496 4.496 4.846 -0.350 RESID 115 (S): C 172.671 172.671 173.879 -1.208 RESID 115 (S): CA 58.651 58.651 57.821 0.831 RESID 115 (S): CB 63.526 63.526 62.163 1.363 RESID 115 (S): H 9.915 9.915 9.165 0.750 RESID 116 (Q): N 116.611 116.611 122.925 -6.314 RESID 116 (Q): HA 4.484 4.484 4.563 -0.079 RESID 116 (Q): C 172.733 172.733 173.725 -0.992 RESID 116 (Q): CA 53.926 53.926 55.747 -1.821 RESID 116 (Q): CB 32.358 32.358 31.402 0.956 RESID 116 (Q): H 7.219 7.219 7.931 -0.712 RESID 117 (E): N 117.623 117.623 120.925 -3.302 RESID 117 (E): HA 3.287 3.287 2.476 0.811 RESID 117 (E): C 175.168 175.168 175.164 0.004 RESID 117 (E): CA 56.882 56.882 57.231 -0.349 RESID 117 (E): CB 30.522 30.522 29.578 0.944 RESID 117 (E): H 7.882 7.882 8.513 -0.631 RESID 118 (T): N 109.820 109.820 108.624 1.196 RESID 118 (T): HA 4.066 4.066 4.260 -0.194 RESID 118 (T): C 172.355 172.355 174.241 -1.886 RESID 118 (T): CA 60.029 60.029 60.203 -0.174 RESID 118 (T): CB 70.480 70.480 70.186 0.294 RESID 118 (T): H 6.992 6.992 7.185 -0.193 N HA C CA CB H RESID 3 (M): -0.544 -0.288 0.940 0.839 -2.716 0.055 RESID 4 (G): 0.416 ----- 0.247 0.705 ----- 0.011 RESID 5 (K): -5.192 -0.029 0.885 0.801 1.242 -0.193 RESID 6 (T): 0.452 0.024 -0.741 0.288 -0.189 0.117 RESID 7 (F): 6.820 -0.205 0.008 2.933 1.402 1.691 RESID 8 (K): -5.345 -0.172 -2.627 1.078 1.656 1.555 RESID 9 (Q): -3.209 0.029 -0.920 -1.008 1.121 0.041 RESID 10 (R): 0.767 0.039 1.966 -0.115 0.834 -0.079 RESID 11 (R): 1.187 0.067 ----- -1.520 0.860 -0.201 RESID 12 (T): -2.216 -0.017 -1.602 -0.803 0.878 0.418 RESID 13 (F): 0.314 -0.182 -0.989 0.535 0.375 0.267 RESID 14 (E): -2.162 0.013 1.109 0.903 -0.190 0.238 RESID 15 (Q): 1.219 -0.163 -0.663 0.627 1.347 -0.114 RESID 16 (R): 1.358 0.099 -1.331 1.741 0.318 0.407 RESID 17 (V): 0.780 0.123 2.183 -0.052 0.897 0.298 RESID 18 (E): 0.571 0.453 -0.445 -1.358 -0.009 -0.581 RESID 19 (D): 1.612 0.014 1.514 0.252 0.448 0.696 RESID 20 (V): -1.058 -0.269 -0.826 0.626 -0.095 0.279 RESID 21 (R): 1.744 -0.141 1.430 0.910 0.980 0.134 RESID 22 (L): -2.796 0.122 0.868 -0.266 0.384 0.045 RESID 23 (I): 2.862 0.188 -0.397 -1.728 1.341 0.113 RESID 24 (R): 1.909 -0.263 -0.463 -1.562 -0.977 0.114 RESID 25 (E): -1.425 -0.175 -0.316 0.015 0.743 -0.387 RESID 26 (Q): -1.337 -0.146 -0.840 -0.029 0.508 -0.212 RESID 27 (H): -3.696 -0.114 ----- -0.579 0.898 -0.044 RESID 28 (P): ----- -0.086 ----- 0.301 0.030 ----- RESID 29 (T): -1.295 0.258 -1.000 -0.475 0.245 -0.390 RESID 30 (K): -4.653 -0.086 -0.791 -0.036 1.061 -0.085 RESID 31 (I): -0.911 -0.088 ----- -1.393 0.710 0.455 RESID 32 (P): ----- 0.289 -1.736 -0.692 0.271 ----- RESID 33 (V): 0.352 0.103 -0.130 1.097 -0.319 0.645 RESID 34 (I): 1.986 0.038 0.557 -1.298 -1.461 -0.263 RESID 35 (I): -2.290 -0.074 -0.129 0.635 0.596 -0.082 RESID 36 (E): -3.333 -0.102 -0.779 0.174 1.244 -0.286 RESID 37 (R): 0.536 -0.852 0.626 0.821 0.514 0.282 RESID 38 (Y): 0.470 0.072 0.204 -0.262 -0.478 0.235 RESID 39 (K): 3.533 0.063 ----- 0.955 0.204 0.519 RESID 40 (G): ----- ----- -1.036 0.064 ----- -1.024 RESID 41 (E): 1.846 0.002 0.309 -0.087 1.341 -0.088 RESID 42 (K): -1.572 0.204 0.566 -0.916 1.995 0.537 RESID 43 (Q): 0.793 0.140 0.891 1.025 0.728 -0.488 RESID 44 (L): -2.963 0.048 ----- 0.388 1.687 0.666 RESID 45 (P): ----- 0.082 -0.944 -0.242 0.214 ----- RESID 46 (V): -2.460 -0.256 -0.709 0.638 -0.227 0.221 RESID 47 (L): 6.846 -0.378 -0.718 0.854 -0.006 -0.745 RESID 48 (D): 0.053 -0.254 0.098 -0.135 -0.961 0.009 RESID 49 (K): 3.880 0.016 -0.819 -1.609 0.799 -0.263 RESID 50 (T): -1.029 -0.118 -1.957 -0.520 1.361 -0.144 RESID 51 (K): -3.019 0.131 -0.855 -2.368 -0.055 -0.718 RESID 52 (F): -2.207 0.590 0.268 -0.352 -0.125 0.532 RESID 53 (L): -1.201 -0.029 0.237 -0.596 0.176 0.475 RESID 54 (V): 0.349 -0.041 ----- 0.965 1.302 0.456 RESID 55 (P): ----- -0.539 -1.460 2.240 0.221 ----- RESID 56 (D): -2.141 -0.371 -0.591 0.369 0.152 -0.455 RESID 57 (H): -2.546 0.174 1.821 -0.973 0.480 -0.515 RESID 58 (V): 2.176 -0.358 0.715 2.333 -2.137 0.029 RESID 59 (N): 1.955 0.212 0.391 -0.489 -0.066 0.419 RESID 60 (M): -0.459 0.252 0.086 -0.723 -0.796 -0.425 RESID 61 (S): -1.766 -0.028 0.323 -0.721 -0.352 0.280 RESID 62 (E): 1.590 -0.081 -0.077 -0.054 0.371 0.137 RESID 63 (L): -0.985 -0.025 -0.752 -0.180 0.282 0.352 RESID 64 (I): -0.911 -0.200 -0.514 0.888 0.711 -0.056 RESID 65 (K): -2.601 -0.268 0.083 0.759 0.206 -0.345 RESID 66 (I): -0.061 -0.118 0.717 -0.259 0.754 -0.419 RESID 67 (I): -0.027 0.027 -0.463 -2.106 -2.374 0.249 RESID 68 (R): 0.518 -0.797 -0.177 1.111 0.640 -0.044 RESID 69 (R): -3.982 0.092 1.639 0.005 0.059 -0.782 RESID 70 (R): 4.969 -0.090 0.231 0.897 0.732 0.186 RESID 71 (L): -2.351 -0.064 -1.203 -0.940 0.619 0.041 RESID 72 (Q): 0.602 -0.132 0.804 0.573 0.476 0.111 RESID 73 (L): -5.538 0.123 2.072 -0.392 0.105 -0.295 RESID 74 (N): -2.133 0.205 0.536 -1.295 -0.319 0.438 RESID 75 (A): 2.411 -0.441 0.096 1.586 -0.840 0.314 RESID 76 (N): -4.063 -0.081 0.020 -0.507 -0.818 -0.195 RESID 77 (Q): 2.006 -0.472 1.623 0.818 -1.755 0.037 RESID 78 (A): 7.748 -0.503 1.232 1.737 -1.566 0.078 RESID 79 (F): 2.382 -0.779 -1.275 3.779 0.161 -0.547 RESID 80 (F): 8.350 0.208 4.025 0.336 -0.971 -0.443 RESID 81 (L): -0.719 -0.392 -0.513 -0.779 0.500 -0.322 RESID 82 (L): -2.400 0.236 1.608 0.252 -1.274 0.096 RESID 83 (V): 3.948 -0.183 -0.339 0.417 0.254 0.401 RESID 84 (N): -0.861 -0.060 -0.107 0.105 0.617 0.048 RESID 85 (G): -3.062 ----- 0.153 0.227 ----- -0.026 RESID 86 (H): 1.445 0.224 0.054 0.800 -0.668 -0.257 RESID 87 (S): -1.997 0.260 1.591 0.082 1.584 0.161 RESID 88 (M): 2.509 0.204 1.265 -0.504 -0.450 1.198 RESID 89 (V): -1.315 0.025 -0.088 1.658 -1.115 0.685 RESID 90 (S): -4.020 -0.005 -0.259 -0.612 -0.501 -0.191 RESID 91 (V): -2.222 0.322 0.488 -1.371 0.830 -0.403 RESID 92 (S): 3.548 0.168 -0.431 -0.696 0.295 0.250 RESID 93 (T): -0.770 -0.152 ----- 0.272 1.621 -0.245 RESID 94 (P): ----- -0.039 1.549 0.371 0.359 ----- RESID 95 (I): -0.147 0.161 -0.376 1.123 0.066 1.490 RESID 96 (S): 1.868 -0.060 0.359 -0.746 -0.947 -0.269 RESID 97 (E): 0.882 0.107 0.860 0.112 0.285 -0.409 RESID 98 (V): -0.021 0.149 -0.377 -0.899 0.554 -0.431 RESID 99 (Y): -2.404 -0.017 -1.066 0.922 0.561 0.590 RESID 100 (E): -2.469 -0.009 -0.294 0.556 0.331 -0.641 RESID 101 (S): -4.993 0.126 1.146 -0.144 0.575 -0.423 RESID 102 (E): -2.927 0.075 1.205 0.334 0.426 0.386 RESID 103 (K): -1.295 0.262 -1.636 0.338 0.151 0.158 RESID 104 (D): -0.294 -0.005 -0.183 0.965 -0.086 0.893 RESID 105 (E): 5.315 0.007 0.580 0.672 0.406 0.070 RESID 106 (D): -0.442 -0.562 -0.638 -0.638 -1.358 1.528 RESID 107 (G): 1.272 ----- 1.221 0.168 ----- -0.124 RESID 108 (F): 2.736 -0.337 -0.052 1.155 0.331 2.196 RESID 109 (L): -0.225 0.178 -1.015 -0.222 0.239 -0.502 RESID 110 (Y): 1.164 0.283 1.512 0.799 -0.362 0.341 RESID 111 (M): -2.769 0.232 1.088 -0.813 -0.151 0.504 RESID 112 (V): -1.312 0.565 0.166 -1.047 0.487 0.171 RESID 113 (Y): -1.010 0.267 -0.012 -1.166 1.344 -0.297 RESID 114 (A): -4.019 -0.274 1.014 -0.809 2.116 -0.593 RESID 115 (S): -1.156 -0.350 -1.208 0.831 1.363 0.750 RESID 116 (Q): -6.314 -0.079 -0.992 -1.821 0.956 -0.712 RESID 117 (E): -3.302 0.811 0.004 -0.349 0.944 -0.631 RESID 118 (T): 1.196 -0.194 -1.886 -0.174 0.294 -0.193 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 110 Average Difference: 0.315 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 121 Average Difference: 0.035 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 109 Average Difference: -0.065 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 117 Average Difference: -0.082 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 113 Average Difference: -0.228 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 111 Average Difference: -0.077 +/- 0.536 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.336 4.336 4.768 -0.432 RESID 2 (A): C 177.974 177.974 177.383 0.591 RESID 2 (A): CA 52.785 52.785 51.505 1.280 RESID 2 (A): CB 19.444 19.444 19.985 -0.541 RESID 3 (M): N 119.311 119.311 121.119 -1.808 RESID 3 (M): HA 4.451 4.451 4.641 -0.190 RESID 3 (M): C 176.913 176.913 176.065 0.848 RESID 3 (M): CA 55.679 55.679 54.685 0.994 RESID 3 (M): CB 32.590 32.590 33.217 -0.626 RESID 3 (M): H 8.638 8.638 8.420 0.218 RESID 4 (G): N 110.281 110.281 110.377 -0.096 RESID 4 (G): C 174.180 174.180 174.126 0.054 RESID 4 (G): CA 45.495 45.495 44.651 0.843 RESID 4 (G): H 8.552 8.552 8.441 0.111 RESID 5 (K): N 120.818 120.818 122.160 -1.342 RESID 5 (K): HA 4.509 4.509 4.441 0.068 RESID 5 (K): C 177.605 177.605 176.431 1.174 RESID 5 (K): CA 56.134 56.134 55.358 0.776 RESID 5 (K): CB 34.813 34.813 32.891 1.922 RESID 5 (K): H 8.133 8.133 8.314 -0.181 RESID 6 (T): N 114.781 114.781 117.522 -2.741 RESID 6 (T): HA 4.421 4.421 4.393 0.028 RESID 6 (T): C 175.524 175.524 175.375 0.149 RESID 6 (T): CA 61.127 61.127 60.855 0.272 RESID 6 (T): CB 69.926 69.926 69.974 -0.048 RESID 6 (T): H 8.483 8.483 8.453 0.030 RESID 7 (F): N 125.552 125.552 120.136 5.416 RESID 7 (F): HA 4.005 4.005 4.207 -0.202 RESID 7 (F): C 177.397 177.397 177.136 0.261 RESID 7 (F): CA 63.393 63.393 61.506 1.887 RESID 7 (F): CB 39.567 39.567 38.448 1.119 RESID 7 (F): H 10.245 10.245 9.178 1.067 RESID 8 (K): N 114.053 114.053 118.360 -4.307 RESID 8 (K): HA 3.835 3.835 3.892 -0.057 RESID 8 (K): C 175.520 175.520 178.555 -3.035 RESID 8 (K): CA 59.993 59.993 58.418 1.575 RESID 8 (K): CB 33.689 33.689 31.761 1.928 RESID 8 (K): H 8.775 8.775 7.290 1.485 RESID 9 (Q): N 113.516 113.516 117.012 -3.496 RESID 9 (Q): HA 4.149 4.149 4.126 0.023 RESID 9 (Q): C 177.615 177.615 177.769 -0.154 RESID 9 (Q): CA 56.819 56.819 57.633 -0.813 RESID 9 (Q): CB 30.019 30.019 29.059 0.959 RESID 9 (Q): H 7.355 7.355 7.619 -0.264 RESID 10 (R): N 118.294 118.294 117.507 0.787 RESID 10 (R): HA 4.302 4.302 4.217 0.085 RESID 10 (R): C 179.380 179.380 177.483 1.897 RESID 10 (R): CA 57.268 57.268 57.564 -0.296 RESID 10 (R): CB 31.642 31.642 30.992 0.650 RESID 10 (R): H 7.936 7.936 7.977 -0.041 RESID 11 (R): N 121.137 121.137 120.270 0.867 RESID 11 (R): HA 4.680 4.680 4.735 -0.055 RESID 11 (R): CA 53.453 53.453 53.662 -0.209 RESID 11 (R): CB 32.938 32.938 31.266 1.672 RESID 11 (R): H 7.390 7.390 8.174 -0.784 RESID 12 (T): N 116.819 116.819 118.689 -1.870 RESID 12 (T): HA 4.359 4.359 4.336 0.023 RESID 12 (T): C 174.989 174.989 175.725 -0.736 RESID 12 (T): CA 61.748 61.748 61.619 0.129 RESID 12 (T): CB 71.068 71.068 70.189 0.879 RESID 12 (T): H 8.953 8.953 8.540 0.413 RESID 13 (F): N 123.200 123.200 123.833 -0.633 RESID 13 (F): HA 4.028 4.028 4.151 -0.123 RESID 13 (F): C 176.029 176.029 177.036 -1.007 RESID 13 (F): CA 62.864 62.864 62.751 0.113 RESID 13 (F): CB 39.560 39.560 39.406 0.154 RESID 13 (F): H 9.284 9.284 9.177 0.107 RESID 14 (E): N 115.414 115.414 117.788 -2.374 RESID 14 (E): HA 3.794 3.794 3.839 -0.045 RESID 14 (E): C 180.081 180.081 179.070 1.011 RESID 14 (E): CA 60.619 60.619 59.829 0.790 RESID 14 (E): CB 28.852 28.852 28.945 -0.093 RESID 14 (E): H 8.973 8.973 8.822 0.151 RESID 15 (Q): N 119.276 119.276 118.050 1.226 RESID 15 (Q): HA 4.000 4.000 4.098 -0.098 RESID 15 (Q): C 177.978 177.978 178.718 -0.740 RESID 15 (Q): CA 58.835 58.835 58.492 0.343 RESID 15 (Q): CB 29.370 29.370 28.174 1.196 RESID 15 (Q): H 7.756 7.756 7.742 0.014 RESID 16 (R): N 121.336 121.336 120.725 0.611 RESID 16 (R): HA 4.270 4.270 3.989 0.281 RESID 16 (R): C 177.416 177.416 178.549 -1.133 RESID 16 (R): CA 61.375 61.375 59.738 1.637 RESID 16 (R): CB 30.605 30.605 30.247 0.358 RESID 16 (R): H 8.645 8.645 8.151 0.494 RESID 17 (V): N 117.630 117.630 119.479 -1.849 RESID 17 (V): HA 3.857 3.857 3.503 0.354 RESID 17 (V): C 179.748 179.748 178.106 1.642 RESID 17 (V): CA 65.726 65.726 66.697 -0.971 RESID 17 (V): CB 32.194 32.194 31.545 0.649 RESID 17 (V): H 8.373 8.373 8.387 -0.014 RESID 18 (E): N 120.864 120.864 119.189 1.675 RESID 18 (E): HA 4.302 4.302 3.906 0.396 RESID 18 (E): C 177.728 177.728 178.316 -0.588 RESID 18 (E): CA 58.486 58.486 59.650 -1.164 RESID 18 (E): CB 29.382 29.382 29.292 0.090 RESID 18 (E): H 7.368 7.368 7.874 -0.506 RESID 19 (D): N 121.425 121.425 119.863 1.562 RESID 19 (D): HA 4.434 4.434 4.338 0.096 RESID 19 (D): C 179.978 179.978 178.489 1.489 RESID 19 (D): CA 57.422 57.422 57.427 -0.005 RESID 19 (D): CB 41.287 41.287 40.979 0.308 RESID 19 (D): H 8.671 8.671 8.015 0.656 RESID 20 (V): N 119.730 119.730 120.303 -0.573 RESID 20 (V): HA 3.205 3.205 3.520 -0.315 RESID 20 (V): C 176.284 176.284 178.251 -1.967 RESID 20 (V): CA 66.315 66.315 66.031 0.284 RESID 20 (V): CB 31.107 31.107 30.958 0.149 RESID 20 (V): H 7.999 7.999 8.373 -0.374 RESID 21 (R): N 121.455 121.455 119.602 1.853 RESID 21 (R): HA 3.814 3.814 3.984 -0.170 RESID 21 (R): C 180.120 180.120 178.667 1.453 RESID 21 (R): CA 59.830 59.830 58.900 0.930 RESID 21 (R): CB 29.946 29.946 29.108 0.838 RESID 21 (R): H 8.098 8.098 7.901 0.197 RESID 22 (L): N 117.826 117.826 121.579 -3.753 RESID 22 (L): HA 4.049 4.049 4.118 -0.069 RESID 22 (L): C 180.115 180.115 178.445 1.670 RESID 22 (L): CA 57.790 57.790 57.678 0.112 RESID 22 (L): CB 42.142 42.142 41.602 0.540 RESID 22 (L): H 8.207 8.207 8.238 -0.031 RESID 23 (I): N 121.450 121.450 119.855 1.595 RESID 23 (I): HA 4.013 4.013 3.674 0.339 RESID 23 (I): C 178.149 178.149 178.018 0.131 RESID 23 (I): CA 62.171 62.171 64.862 -2.692 RESID 23 (I): CB 38.106 38.106 37.706 0.400 RESID 23 (I): H 8.105 8.105 8.467 -0.362 RESID 24 (R): N 121.139 121.139 118.949 2.190 RESID 24 (R): HA 3.987 3.987 4.055 -0.068 RESID 24 (R): C 178.702 178.702 178.345 0.357 RESID 24 (R): CA 57.718 57.718 58.937 -1.219 RESID 24 (R): CB 28.769 28.769 29.811 -1.042 RESID 24 (R): H 8.601 8.601 8.359 0.242 RESID 25 (E): N 118.054 118.054 119.157 -1.103 RESID 25 (E): HA 4.026 4.026 4.138 -0.112 RESID 25 (E): C 178.492 178.492 178.750 -0.258 RESID 25 (E): CA 58.780 58.780 58.564 0.216 RESID 25 (E): CB 30.001 30.001 29.956 0.045 RESID 25 (E): H 7.423 7.423 7.662 -0.239 RESID 26 (Q): N 116.350 116.350 116.445 -0.095 RESID 26 (Q): HA 3.936 3.936 4.018 -0.082 RESID 26 (Q): C 176.305 176.305 177.100 -0.795 RESID 26 (Q): CA 57.503 57.503 57.477 0.026 RESID 26 (Q): CB 30.207 30.207 29.634 0.573 RESID 26 (Q): H 7.524 7.524 7.723 -0.199 RESID 27 (H): N 116.017 116.017 118.588 -2.571 RESID 27 (H): HA 4.930 4.930 5.123 -0.193 RESID 27 (H): CA 53.054 53.054 53.258 -0.204 RESID 27 (H): CB 30.747 30.747 30.237 0.510 RESID 27 (H): H 8.284 8.284 8.257 0.027 RESID 28 (P): HA 4.581 4.581 4.525 0.056 RESID 28 (P): CA 64.919 64.919 64.383 0.536 RESID 28 (P): CB 32.455 32.455 32.370 0.085 RESID 29 (T): N 107.011 107.011 107.845 -0.834 RESID 29 (T): HA 4.599 4.599 4.679 -0.080 RESID 29 (T): C 172.884 172.884 174.187 -1.303 RESID 29 (T): CA 60.810 60.810 61.608 -0.798 RESID 29 (T): CB 68.531 68.531 68.610 -0.079 RESID 29 (T): H 7.890 7.890 8.420 -0.530 RESID 30 (K): N 117.679 117.679 120.722 -3.043 RESID 30 (K): HA 4.858 4.858 5.040 -0.182 RESID 30 (K): C 174.310 174.310 174.253 0.057 RESID 30 (K): CA 53.751 53.751 53.915 -0.164 RESID 30 (K): CB 35.804 35.804 36.289 -0.485 RESID 30 (K): H 7.441 7.441 7.442 -0.001 RESID 31 (I): N 122.849 122.849 120.956 1.893 RESID 31 (I): HA 4.105 4.105 4.404 -0.299 RESID 31 (I): CA 54.801 54.801 56.661 -1.860 RESID 31 (I): CB 38.265 38.265 40.152 -1.887 RESID 31 (I): H 9.304 9.304 8.682 0.622 RESID 32 (P): HA 5.159 5.159 4.852 0.307 RESID 32 (P): C 174.164 174.164 175.552 -1.388 RESID 32 (P): CA 61.503 61.503 62.315 -0.812 RESID 32 (P): CB 31.145 31.145 31.378 -0.233 RESID 33 (V): N 125.606 125.606 125.322 0.284 RESID 33 (V): HA 5.213 5.213 4.798 0.415 RESID 33 (V): C 173.654 173.654 173.254 0.400 RESID 33 (V): CA 60.044 60.044 58.923 1.121 RESID 33 (V): CB 35.604 35.604 35.968 -0.363 RESID 33 (V): H 9.424 9.424 8.555 0.869 RESID 34 (I): N 128.241 128.241 126.957 1.284 RESID 34 (I): HA 4.833 4.833 4.789 0.044 RESID 34 (I): C 175.605 175.605 175.018 0.587 RESID 34 (I): CA 56.765 56.765 58.551 -1.786 RESID 34 (I): CB 36.799 36.799 39.462 -2.663 RESID 34 (I): H 8.721 8.721 8.859 -0.138 RESID 35 (I): N 125.650 125.650 127.295 -1.645 RESID 35 (I): HA 4.836 4.836 4.622 0.214 RESID 35 (I): C 174.887 174.887 174.308 0.579 RESID 35 (I): CA 60.945 60.945 60.297 0.648 RESID 35 (I): CB 39.210 39.210 39.810 -0.601 RESID 35 (I): H 9.034 9.034 9.154 -0.120 RESID 36 (E): N 122.657 122.657 127.503 -4.846 RESID 36 (E): HA 4.861 4.861 4.809 0.052 RESID 36 (E): C 173.848 173.848 174.724 -0.876 RESID 36 (E): CA 53.932 53.932 54.349 -0.417 RESID 36 (E): CB 35.282 35.282 34.237 1.045 RESID 36 (E): H 8.303 8.303 8.471 -0.168 RESID 37 (R): N 123.228 123.228 126.284 -3.056 RESID 37 (R): HA 2.726 2.726 3.087 -0.361 RESID 37 (R): C 176.359 176.359 175.717 0.642 RESID 37 (R): CA 56.359 56.359 56.152 0.207 RESID 37 (R): CB 31.341 31.341 30.583 0.758 RESID 37 (R): H 8.856 8.856 8.656 0.200 RESID 38 (Y): N 128.981 128.981 128.101 0.880 RESID 38 (Y): HA 4.352 4.352 4.171 0.181 RESID 38 (Y): C 177.316 177.316 176.321 0.995 RESID 38 (Y): CA 57.712 57.712 58.384 -0.672 RESID 38 (Y): CB 39.472 39.472 39.931 -0.459 RESID 38 (Y): H 8.628 8.628 8.393 0.235 RESID 39 (K): N 130.635 130.635 126.200 4.435 RESID 39 (K): HA 3.822 3.822 3.818 0.004 RESID 39 (K): CA 58.887 58.887 58.517 0.370 RESID 39 (K): CB 31.771 31.771 32.079 -0.308 RESID 39 (K): H 8.594 8.594 8.298 0.296 RESID 40 (G): C 173.447 173.447 174.688 -1.241 RESID 40 (G): CA 44.663 44.663 44.167 0.496 RESID 40 (G): H 5.188 5.188 6.520 -1.332 RESID 41 (E): N 122.836 122.836 121.516 1.320 RESID 41 (E): HA 4.257 4.257 4.379 -0.122 RESID 41 (E): C 176.524 176.524 175.955 0.569 RESID 41 (E): CA 56.525 56.525 56.569 -0.043 RESID 41 (E): CB 30.985 30.985 30.242 0.743 RESID 41 (E): H 7.380 7.380 7.579 -0.199 RESID 42 (K): N 124.040 124.040 122.210 1.830 RESID 42 (K): HA 4.675 4.675 4.486 0.189 RESID 42 (K): C 177.538 177.538 177.312 0.226 RESID 42 (K): CA 55.840 55.840 56.772 -0.932 RESID 42 (K): CB 34.979 34.979 33.645 1.334 RESID 42 (K): H 9.034 9.034 8.409 0.625 RESID 43 (Q): N 119.259 119.259 117.578 1.681 RESID 43 (Q): HA 4.542 4.542 4.303 0.239 RESID 43 (Q): C 177.336 177.336 176.101 1.235 RESID 43 (Q): CA 57.673 57.673 57.066 0.607 RESID 43 (Q): CB 30.782 30.782 30.188 0.594 RESID 43 (Q): H 8.435 8.435 8.769 -0.334 RESID 44 (L): N 120.760 120.760 123.470 -2.710 RESID 44 (L): HA 4.695 4.695 4.819 -0.124 RESID 44 (L): CA 53.245 53.245 52.261 0.984 RESID 44 (L): CB 43.596 43.596 41.840 1.756 RESID 44 (L): H 9.126 9.126 8.256 0.870 RESID 45 (P): HA 4.717 4.717 4.576 0.141 RESID 45 (P): C 175.797 175.797 176.282 -0.485 RESID 45 (P): CA 62.111 62.111 62.063 0.048 RESID 45 (P): CB 32.592 32.592 32.376 0.216 RESID 46 (V): N 119.052 119.052 120.468 -1.416 RESID 46 (V): HA 3.867 3.867 4.206 -0.339 RESID 46 (V): C 175.640 175.640 176.850 -1.210 RESID 46 (V): CA 62.944 62.944 62.665 0.279 RESID 46 (V): CB 32.799 32.799 32.328 0.471 RESID 46 (V): H 8.543 8.543 8.356 0.187 RESID 47 (L): N 130.203 130.203 127.509 2.694 RESID 47 (L): HA 4.309 4.309 4.247 0.062 RESID 47 (L): C 176.198 176.198 177.071 -0.873 RESID 47 (L): CA 55.006 55.006 55.466 -0.460 RESID 47 (L): CB 43.832 43.832 42.454 1.378 RESID 47 (L): H 7.799 7.799 8.391 -0.592 RESID 48 (D): N 122.403 122.403 120.344 2.059 RESID 48 (D): HA 4.263 4.263 4.511 -0.248 RESID 48 (D): C 175.294 175.294 176.135 -0.841 RESID 48 (D): CA 55.832 55.832 56.118 -0.286 RESID 48 (D): CB 40.184 40.184 41.236 -1.052 RESID 48 (D): H 8.780 8.780 8.732 0.048 RESID 49 (K): N 119.569 119.569 114.680 4.889 RESID 49 (K): HA 4.585 4.585 4.527 0.058 RESID 49 (K): C 174.678 174.678 175.513 -0.835 RESID 49 (K): CA 53.652 53.652 55.292 -1.640 RESID 49 (K): CB 35.945 35.945 35.238 0.707 RESID 49 (K): H 7.280 7.280 7.727 -0.447 RESID 50 (T): N 110.862 110.862 112.168 -1.306 RESID 50 (T): HA 4.811 4.811 4.764 0.047 RESID 50 (T): C 172.425 172.425 174.245 -1.820 RESID 50 (T): CA 62.645 62.645 63.383 -0.738 RESID 50 (T): CB 71.648 71.648 70.360 1.288 RESID 50 (T): H 8.042 8.042 8.344 -0.302 RESID 51 (K): N 120.008 120.008 123.182 -3.174 RESID 51 (K): HA 4.625 4.625 4.957 -0.332 RESID 51 (K): C 175.082 175.082 176.022 -0.940 RESID 51 (K): CA 54.704 54.704 55.553 -0.850 RESID 51 (K): CB 32.376 32.376 33.217 -0.841 RESID 51 (K): H 7.119 7.119 7.558 -0.439 RESID 52 (F): N 122.640 122.640 124.045 -1.405 RESID 52 (F): HA 5.337 5.337 4.723 0.614 RESID 52 (F): C 174.213 174.213 174.384 -0.171 RESID 52 (F): CA 56.611 56.611 56.775 -0.164 RESID 52 (F): CB 43.140 43.140 43.001 0.139 RESID 52 (F): H 9.709 9.709 9.202 0.507 RESID 53 (L): N 122.157 122.157 124.245 -2.088 RESID 53 (L): HA 4.947 4.947 4.890 0.057 RESID 53 (L): C 175.769 175.769 176.136 -0.367 RESID 53 (L): CA 52.957 52.957 53.981 -1.024 RESID 53 (L): CB 44.415 44.415 42.946 1.469 RESID 53 (L): H 8.959 8.959 8.562 0.397 RESID 54 (V): N 124.919 124.919 122.178 2.741 RESID 54 (V): HA 4.559 4.559 4.726 -0.167 RESID 54 (V): CA 59.130 59.130 58.173 0.957 RESID 54 (V): CB 34.968 34.968 33.601 1.367 RESID 54 (V): H 8.922 8.922 8.395 0.527 RESID 55 (P): HA 4.441 4.441 4.917 -0.476 RESID 55 (P): C 176.594 176.594 177.885 -1.291 RESID 55 (P): CA 64.315 64.315 62.082 2.233 RESID 55 (P): CB 32.665 32.665 32.690 -0.025 RESID 56 (D): N 120.522 120.522 122.711 -2.189 RESID 56 (D): HA 3.862 3.862 4.225 -0.363 RESID 56 (D): C 175.809 175.809 177.174 -1.365 RESID 56 (D): CA 56.749 56.749 56.920 -0.171 RESID 56 (D): CB 40.510 40.510 40.453 0.057 RESID 56 (D): H 8.347 8.347 8.355 -0.008 RESID 57 (H): N 113.482 113.482 115.453 -1.971 RESID 57 (H): HA 4.720 4.720 4.505 0.215 RESID 57 (H): C 176.507 176.507 175.391 1.116 RESID 57 (H): CA 55.589 55.589 56.551 -0.962 RESID 57 (H): CB 30.643 30.643 29.501 1.142 RESID 57 (H): H 7.557 7.557 8.147 -0.590 RESID 58 (V): N 123.279 123.279 121.228 2.051 RESID 58 (V): HA 3.836 3.836 4.110 -0.274 RESID 58 (V): C 175.019 175.019 174.680 0.339 RESID 58 (V): CA 62.823 62.823 60.725 2.098 RESID 58 (V): CB 32.310 32.310 33.633 -1.323 RESID 58 (V): H 7.345 7.345 7.288 0.057 RESID 59 (N): N 123.781 123.781 123.911 -0.130 RESID 59 (N): HA 5.126 5.126 4.799 0.327 RESID 59 (N): C 176.558 176.558 176.154 0.404 RESID 59 (N): CA 51.485 51.485 52.484 -0.999 RESID 59 (N): CB 40.107 40.107 39.697 0.409 RESID 59 (N): H 8.735 8.735 8.532 0.203 RESID 60 (M): N 117.453 117.453 118.658 -1.205 RESID 60 (M): HA 4.395 4.395 4.168 0.227 RESID 60 (M): C 178.144 178.144 178.066 0.078 RESID 60 (M): CA 57.097 57.097 58.924 -1.827 RESID 60 (M): CB 30.140 30.140 31.816 -1.676 RESID 60 (M): H 8.227 8.227 8.204 0.023 RESID 61 (S): N 114.216 114.216 114.964 -0.748 RESID 61 (S): HA 4.111 4.111 4.015 0.096 RESID 61 (S): C 177.335 177.335 176.679 0.656 RESID 61 (S): CA 61.590 61.590 62.106 -0.516 RESID 61 (S): CB 62.402 62.402 62.836 -0.433 RESID 61 (S): H 8.464 8.464 8.337 0.127 RESID 62 (E): N 123.004 123.004 121.009 1.995 RESID 62 (E): HA 4.047 4.047 4.073 -0.026 RESID 62 (E): C 178.686 178.686 178.883 -0.197 RESID 62 (E): CA 58.625 58.625 58.971 -0.346 RESID 62 (E): CB 29.654 29.654 29.326 0.328 RESID 62 (E): H 7.994 7.994 7.557 0.437 RESID 63 (L): N 120.818 120.818 122.031 -1.213 RESID 63 (L): HA 3.965 3.965 3.977 -0.012 RESID 63 (L): C 178.046 178.046 178.841 -0.795 RESID 63 (L): CA 57.920 57.920 57.868 0.052 RESID 63 (L): CB 41.624 41.624 41.419 0.205 RESID 63 (L): H 8.130 8.130 7.717 0.413 RESID 64 (I): N 118.528 118.528 119.004 -0.476 RESID 64 (I): HA 3.369 3.369 3.640 -0.271 RESID 64 (I): C 177.127 177.127 177.988 -0.861 RESID 64 (I): CA 66.678 66.678 63.910 2.768 RESID 64 (I): CB 38.444 38.444 36.016 2.428 RESID 64 (I): H 8.488 8.488 8.629 -0.141 RESID 65 (K): N 118.336 118.336 121.090 -2.754 RESID 65 (K): HA 3.701 3.701 4.013 -0.312 RESID 65 (K): C 179.291 179.291 179.310 -0.019 RESID 65 (K): CA 60.440 60.440 59.654 0.786 RESID 65 (K): CB 32.371 32.371 32.013 0.358 RESID 65 (K): H 7.347 7.347 7.804 -0.457 RESID 66 (I): N 120.171 120.171 120.500 -0.329 RESID 66 (I): HA 3.578 3.578 3.735 -0.157 RESID 66 (I): C 178.873 178.873 178.188 0.685 RESID 66 (I): CA 65.160 65.160 65.327 -0.167 RESID 66 (I): CB 38.633 38.633 37.868 0.765 RESID 66 (I): H 7.901 7.901 8.007 -0.106 RESID 67 (I): N 121.185 121.185 121.148 0.037 RESID 67 (I): HA 3.446 3.446 3.527 -0.081 RESID 67 (I): C 177.150 177.150 177.680 -0.530 RESID 67 (I): CA 62.806 62.806 64.861 -2.055 RESID 67 (I): CB 34.995 34.995 37.214 -2.219 RESID 67 (I): H 8.290 8.290 7.899 0.391 RESID 68 (R): N 119.173 119.173 119.067 0.106 RESID 68 (R): HA 2.931 2.931 3.835 -0.904 RESID 68 (R): C 178.496 178.496 178.749 -0.253 RESID 68 (R): CA 60.636 60.636 59.893 0.743 RESID 68 (R): CB 30.440 30.440 29.881 0.559 RESID 68 (R): H 8.438 8.438 8.333 0.105 RESID 69 (R): N 116.511 116.511 119.368 -2.857 RESID 69 (R): HA 4.134 4.134 4.005 0.129 RESID 69 (R): C 180.262 180.262 178.948 1.314 RESID 69 (R): CA 58.707 58.707 59.342 -0.635 RESID 69 (R): CB 29.953 29.953 30.267 -0.314 RESID 69 (R): H 7.497 7.497 8.381 -0.884 RESID 70 (R): N 123.297 123.297 119.076 4.221 RESID 70 (R): HA 4.016 4.016 4.127 -0.111 RESID 70 (R): C 178.700 178.700 178.255 0.445 RESID 70 (R): CA 59.460 59.460 58.579 0.881 RESID 70 (R): CB 30.312 30.312 29.835 0.476 RESID 70 (R): H 8.075 8.075 8.019 0.056 RESID 71 (L): N 116.829 116.829 120.163 -3.334 RESID 71 (L): HA 4.065 4.065 4.147 -0.082 RESID 71 (L): C 174.956 174.956 176.221 -1.265 RESID 71 (L): CA 55.126 55.126 55.608 -0.482 RESID 71 (L): CB 43.246 43.246 42.285 0.961 RESID 71 (L): H 7.719 7.719 8.087 -0.368 RESID 72 (Q): N 114.991 114.991 115.575 -0.584 RESID 72 (Q): HA 3.836 3.836 3.949 -0.113 RESID 72 (Q): C 175.683 175.683 175.116 0.567 RESID 72 (Q): CA 56.325 56.325 56.293 0.032 RESID 72 (Q): CB 26.004 26.004 25.738 0.266 RESID 72 (Q): H 7.744 7.744 7.503 0.241 RESID 73 (L): N 115.045 115.045 119.623 -4.578 RESID 73 (L): HA 4.236 4.236 4.128 0.108 RESID 73 (L): C 178.762 178.762 177.108 1.654 RESID 73 (L): CA 54.386 54.386 54.998 -0.612 RESID 73 (L): CB 42.091 42.091 41.966 0.125 RESID 73 (L): H 7.500 7.500 7.623 -0.123 RESID 74 (N): N 121.700 121.700 122.929 -1.229 RESID 74 (N): HA 4.690 4.690 4.524 0.166 RESID 74 (N): C 176.617 176.617 175.774 0.843 RESID 74 (N): CA 52.685 52.685 53.932 -1.247 RESID 74 (N): CB 39.598 39.598 39.471 0.127 RESID 74 (N): H 9.045 9.045 8.548 0.497 RESID 75 (A): N 123.952 123.952 121.734 2.218 RESID 75 (A): HA 3.964 3.964 4.302 -0.338 RESID 75 (A): C 178.131 178.131 177.099 1.032 RESID 75 (A): CA 54.868 54.868 53.418 1.450 RESID 75 (A): CB 18.718 18.718 19.520 -0.802 RESID 75 (A): H 8.784 8.784 8.492 0.292 RESID 76 (N): N 112.295 112.295 115.194 -2.899 RESID 76 (N): HA 4.580 4.580 4.747 -0.167 RESID 76 (N): C 175.448 175.448 174.573 0.875 RESID 76 (N): CA 53.214 53.214 53.094 0.120 RESID 76 (N): CB 38.320 38.320 38.793 -0.473 RESID 76 (N): H 8.391 8.391 8.136 0.255 RESID 77 (Q): N 120.577 120.577 118.982 1.595 RESID 77 (Q): HA 4.273 4.273 4.531 -0.258 RESID 77 (Q): C 175.045 175.045 173.798 1.247 RESID 77 (Q): CA 55.805 55.805 54.868 0.937 RESID 77 (Q): CB 30.157 30.157 30.961 -0.804 RESID 77 (Q): H 7.552 7.552 7.488 0.064 RESID 78 (A): N 130.670 130.670 123.878 6.792 RESID 78 (A): HA 4.171 4.171 4.609 -0.438 RESID 78 (A): C 176.512 176.512 175.808 0.704 RESID 78 (A): CA 52.842 52.842 51.461 1.381 RESID 78 (A): CB 20.060 20.060 20.659 -0.599 RESID 78 (A): H 8.799 8.799 8.232 0.567 RESID 79 (F): N 119.325 119.325 115.778 3.547 RESID 79 (F): HA 4.434 4.434 4.806 -0.372 RESID 79 (F): C 171.726 171.726 172.524 -0.798 RESID 79 (F): CA 59.145 59.145 57.051 2.094 RESID 79 (F): CB 42.171 42.171 41.153 1.018 RESID 79 (F): H 7.664 7.664 7.815 -0.151 RESID 80 (F): N 126.314 126.314 118.158 8.156 RESID 80 (F): HA 4.392 4.392 4.619 -0.227 RESID 80 (F): C 177.169 177.169 173.704 3.465 RESID 80 (F): CA 56.653 56.653 56.841 -0.188 RESID 80 (F): CB 41.933 41.933 43.098 -1.165 RESID 80 (F): H 8.508 8.508 9.180 -0.672 RESID 81 (L): N 121.426 121.426 124.010 -2.584 RESID 81 (L): HA 4.851 4.851 5.036 -0.185 RESID 81 (L): C 174.488 174.488 175.250 -0.762 RESID 81 (L): CA 53.197 53.197 54.019 -0.822 RESID 81 (L): CB 45.100 45.100 43.551 1.549 RESID 81 (L): H 8.229 8.229 8.605 -0.376 RESID 82 (L): N 125.155 125.155 127.283 -2.128 RESID 82 (L): HA 4.833 4.833 4.689 0.144 RESID 82 (L): C 177.166 177.166 175.636 1.530 RESID 82 (L): CA 54.197 54.197 52.186 2.011 RESID 82 (L): CB 43.442 43.442 42.775 0.667 RESID 82 (L): H 9.400 9.400 9.154 0.246 RESID 83 (V): N 123.886 123.886 122.685 1.201 RESID 83 (V): HA 4.379 4.379 4.290 0.089 RESID 83 (V): C 175.810 175.810 176.883 -1.073 RESID 83 (V): CA 61.677 61.677 61.911 -0.234 RESID 83 (V): CB 33.758 33.758 32.353 1.405 RESID 83 (V): H 8.721 8.721 8.713 0.008 RESID 84 (N): N 126.474 126.474 128.811 -2.337 RESID 84 (N): HA 4.396 4.396 4.477 -0.081 RESID 84 (N): C 175.164 175.164 175.034 0.130 RESID 84 (N): CA 54.738 54.738 54.708 0.030 RESID 84 (N): CB 37.950 37.950 37.566 0.384 RESID 84 (N): H 9.707 9.707 9.359 0.348 RESID 85 (G): N 101.296 101.296 104.783 -3.487 RESID 85 (G): C 173.680 173.680 173.279 0.401 RESID 85 (G): CA 45.603 45.603 44.869 0.734 RESID 85 (G): H 8.644 8.644 8.394 0.250 RESID 86 (H): N 117.238 117.238 118.228 -0.990 RESID 86 (H): HA 5.017 5.017 4.957 0.060 RESID 86 (H): C 173.841 173.841 174.176 -0.335 RESID 86 (H): CA 53.796 53.796 54.415 -0.619 RESID 86 (H): CB 31.280 31.280 32.765 -1.485 RESID 86 (H): H 7.918 7.918 8.394 -0.476 RESID 87 (S): N 118.179 118.179 120.585 -2.406 RESID 87 (S): HA 4.699 4.699 4.483 0.216 RESID 87 (S): C 175.904 175.904 174.887 1.017 RESID 87 (S): CA 58.271 58.271 59.457 -1.186 RESID 87 (S): CB 63.735 63.735 62.173 1.562 RESID 87 (S): H 8.977 8.977 8.926 0.051 RESID 88 (M): N 125.472 125.472 123.872 1.600 RESID 88 (M): HA 4.830 4.830 4.740 0.089 RESID 88 (M): C 176.419 176.419 174.472 1.947 RESID 88 (M): CA 54.899 54.899 54.739 0.161 RESID 88 (M): CB 33.336 33.336 33.730 -0.395 RESID 88 (M): H 9.184 9.184 8.250 0.934 RESID 89 (V): N 120.747 120.747 121.830 -1.083 RESID 89 (V): HA 4.232 4.232 4.405 -0.173 RESID 89 (V): C 175.958 175.958 174.626 1.332 RESID 89 (V): CA 63.154 63.154 61.435 1.719 RESID 89 (V): CB 31.878 31.878 33.346 -1.468 RESID 89 (V): H 8.233 8.233 7.754 0.479 RESID 90 (S): N 117.362 117.362 123.832 -6.470 RESID 90 (S): HA 4.590 4.590 4.710 -0.120 RESID 90 (S): C 175.741 175.741 175.821 -0.080 RESID 90 (S): CA 57.717 57.717 56.977 0.740 RESID 90 (S): CB 63.223 63.223 64.520 -1.297 RESID 90 (S): H 8.482 8.482 8.462 0.020 RESID 91 (V): N 120.466 120.466 120.672 -0.206 RESID 91 (V): HA 4.047 4.047 3.753 0.294 RESID 91 (V): C 176.329 176.329 176.471 -0.142 RESID 91 (V): CA 63.492 63.492 64.701 -1.209 RESID 91 (V): CB 32.568 32.568 31.340 1.228 RESID 91 (V): H 8.188 8.188 8.739 -0.551 RESID 92 (S): N 116.398 116.398 115.326 1.072 RESID 92 (S): HA 4.636 4.636 4.522 0.114 RESID 92 (S): C 174.159 174.159 174.442 -0.283 RESID 92 (S): CA 57.805 57.805 58.886 -1.081 RESID 92 (S): CB 63.046 63.046 63.352 -0.306 RESID 92 (S): H 8.370 8.370 8.276 0.094 RESID 93 (T): N 119.211 119.211 119.273 -0.062 RESID 93 (T): HA 4.484 4.484 4.712 -0.228 RESID 93 (T): CA 60.884 60.884 60.336 0.548 RESID 93 (T): CB 70.609 70.609 69.302 1.307 RESID 93 (T): H 7.416 7.416 7.726 -0.310 RESID 94 (P): HA 4.440 4.440 4.593 -0.153 RESID 94 (P): C 178.775 178.775 176.917 1.858 RESID 94 (P): CA 62.943 62.943 62.454 0.489 RESID 94 (P): CB 32.649 32.649 32.448 0.201 RESID 95 (I): N 124.174 124.174 123.809 0.365 RESID 95 (I): HA 3.949 3.949 3.787 0.162 RESID 95 (I): C 176.498 176.498 176.732 -0.234 RESID 95 (I): CA 63.904 63.904 62.642 1.262 RESID 95 (I): CB 38.182 38.182 38.195 -0.013 RESID 95 (I): H 9.305 9.305 7.900 1.405 RESID 96 (S): N 116.920 116.920 116.452 0.468 RESID 96 (S): HA 4.029 4.029 4.130 -0.101 RESID 96 (S): C 176.574 176.574 176.253 0.321 RESID 96 (S): CA 61.356 61.356 62.454 -1.098 RESID 96 (S): CB 61.723 61.723 62.455 -0.732 RESID 96 (S): H 8.335 8.335 8.556 -0.221 RESID 97 (E): N 123.255 123.255 122.570 0.685 RESID 97 (E): HA 4.278 4.278 4.140 0.138 RESID 97 (E): C 179.716 179.716 178.814 0.902 RESID 97 (E): CA 58.792 58.792 58.797 -0.005 RESID 97 (E): CB 29.562 29.562 29.271 0.291 RESID 97 (E): H 7.376 7.376 7.752 -0.376 RESID 98 (V): N 121.137 121.137 120.225 0.912 RESID 98 (V): HA 3.802 3.802 3.688 0.114 RESID 98 (V): C 177.637 177.637 177.964 -0.327 RESID 98 (V): CA 65.824 65.824 67.224 -1.400 RESID 98 (V): CB 32.154 32.154 31.378 0.775 RESID 98 (V): H 7.387 7.387 7.821 -0.434 RESID 99 (Y): N 118.927 118.927 121.553 -2.626 RESID 99 (Y): HA 3.990 3.990 4.049 -0.059 RESID 99 (Y): C 176.081 176.081 176.959 -0.878 RESID 99 (Y): CA 62.223 62.223 61.650 0.573 RESID 99 (Y): CB 38.982 38.982 38.530 0.452 RESID 99 (Y): H 9.048 9.048 8.286 0.762 RESID 100 (E): N 113.894 113.894 116.612 -2.718 RESID 100 (E): HA 3.846 3.846 3.654 0.192 RESID 100 (E): C 177.989 177.989 177.901 0.088 RESID 100 (E): CA 59.087 59.087 58.266 0.821 RESID 100 (E): CB 29.382 29.382 28.788 0.594 RESID 100 (E): H 7.422 7.422 8.060 -0.638 RESID 101 (S): N 108.991 108.991 113.528 -4.537 RESID 101 (S): HA 4.524 4.524 4.374 0.150 RESID 101 (S): C 176.628 176.628 175.757 0.871 RESID 101 (S): CA 60.349 60.349 59.600 0.749 RESID 101 (S): CB 64.741 64.741 64.051 0.690 RESID 101 (S): H 7.424 7.424 7.737 -0.313 RESID 102 (E): N 116.533 116.533 119.323 -2.790 RESID 102 (E): HA 4.744 4.744 4.534 0.210 RESID 102 (E): C 176.774 176.774 176.180 0.594 RESID 102 (E): CA 55.581 55.581 54.936 0.645 RESID 102 (E): CB 30.697 30.697 30.476 0.221 RESID 102 (E): H 8.487 8.487 7.973 0.514 RESID 103 (K): N 118.370 118.370 119.383 -1.013 RESID 103 (K): HA 4.178 4.178 3.989 0.189 RESID 103 (K): C 175.018 175.018 176.732 -1.714 RESID 103 (K): CA 57.329 57.329 56.877 0.452 RESID 103 (K): CB 32.186 32.186 31.659 0.527 RESID 103 (K): H 7.831 7.831 7.582 0.249 RESID 104 (D): N 123.500 123.500 124.463 -0.963 RESID 104 (D): HA 4.755 4.755 4.574 0.181 RESID 104 (D): C 177.383 177.383 177.938 -0.555 RESID 104 (D): CA 53.846 53.846 54.337 -0.491 RESID 104 (D): CB 43.411 43.411 42.113 1.298 RESID 104 (D): H 9.041 9.041 8.335 0.706 RESID 105 (E): N 125.448 125.448 120.194 5.254 RESID 105 (E): HA 4.180 4.180 4.070 0.110 RESID 105 (E): C 177.519 177.519 176.424 1.095 RESID 105 (E): CA 59.529 59.529 59.026 0.502 RESID 105 (E): CB 30.044 30.044 29.508 0.536 RESID 105 (E): H 8.906 8.906 8.883 0.023 RESID 106 (D): N 118.824 118.824 118.144 0.680 RESID 106 (D): HA 4.179 4.179 4.635 -0.456 RESID 106 (D): C 176.223 176.223 177.126 -0.903 RESID 106 (D): CA 54.756 54.756 54.069 0.687 RESID 106 (D): CB 39.999 39.999 40.337 -0.337 RESID 106 (D): H 10.036 10.036 8.076 1.960 RESID 107 (G): N 105.866 105.866 106.472 -0.606 RESID 107 (G): C 175.136 175.136 173.646 1.490 RESID 107 (G): CA 45.222 45.222 45.402 -0.180 RESID 107 (G): H 8.001 8.001 8.028 -0.027 RESID 108 (F): N 123.820 123.820 121.386 2.434 RESID 108 (F): HA 4.662 4.662 5.063 -0.401 RESID 108 (F): C 174.899 174.899 174.028 0.871 RESID 108 (F): CA 60.238 60.238 55.256 4.982 RESID 108 (F): CB 40.365 40.365 41.101 -0.736 RESID 108 (F): H 9.912 9.912 7.783 2.129 RESID 109 (L): N 120.130 120.130 124.388 -4.258 RESID 109 (L): HA 5.030 5.030 4.643 0.387 RESID 109 (L): C 173.916 173.916 174.857 -0.941 RESID 109 (L): CA 53.424 53.424 53.931 -0.507 RESID 109 (L): CB 45.203 45.203 43.675 1.528 RESID 109 (L): H 7.997 7.997 8.568 -0.571 RESID 110 (Y): N 126.579 126.579 125.424 1.155 RESID 110 (Y): HA 5.003 5.003 4.554 0.449 RESID 110 (Y): C 176.671 176.671 174.759 1.912 RESID 110 (Y): CA 59.058 59.058 56.776 2.282 RESID 110 (Y): CB 39.556 39.556 38.537 1.019 RESID 110 (Y): H 9.377 9.377 8.878 0.499 RESID 111 (M): N 119.240 119.240 121.041 -1.801 RESID 111 (M): HA 5.486 5.486 5.152 0.334 RESID 111 (M): C 175.695 175.695 174.604 1.091 RESID 111 (M): CA 54.124 54.124 54.857 -0.733 RESID 111 (M): CB 36.960 36.960 37.586 -0.626 RESID 111 (M): H 9.658 9.658 8.739 0.919 RESID 112 (V): N 119.865 119.865 119.013 0.852 RESID 112 (V): HA 5.963 5.963 5.424 0.539 RESID 112 (V): C 175.058 175.058 174.670 0.388 RESID 112 (V): CA 58.911 58.911 59.985 -1.074 RESID 112 (V): CB 36.051 36.051 35.256 0.795 RESID 112 (V): H 8.794 8.794 9.134 -0.340 RESID 113 (Y): N 119.664 119.664 121.233 -1.569 RESID 113 (Y): HA 6.118 6.118 5.755 0.363 RESID 113 (Y): C 173.375 173.375 173.385 -0.010 RESID 113 (Y): CA 54.153 54.153 55.191 -1.038 RESID 113 (Y): CB 43.312 43.312 42.046 1.266 RESID 113 (Y): H 8.315 8.315 8.572 -0.257 RESID 114 (A): N 119.763 119.763 122.501 -2.738 RESID 114 (A): HA 4.800 4.800 5.015 -0.215 RESID 114 (A): C 176.216 176.216 175.295 0.921 RESID 114 (A): CA 51.132 51.132 51.783 -0.651 RESID 114 (A): CB 24.596 24.596 22.264 2.332 RESID 114 (A): H 8.465 8.465 9.008 -0.543 RESID 115 (S): N 114.763 114.763 115.862 -1.099 RESID 115 (S): HA 4.496 4.496 4.880 -0.384 RESID 115 (S): C 172.671 172.671 173.628 -0.957 RESID 115 (S): CA 58.651 58.651 57.387 1.264 RESID 115 (S): CB 63.526 63.526 61.679 1.847 RESID 115 (S): H 9.915 9.915 8.843 1.072 RESID 116 (Q): N 116.611 116.611 123.770 -7.159 RESID 116 (Q): HA 4.484 4.484 4.322 0.162 RESID 116 (Q): C 172.733 172.733 173.572 -0.839 RESID 116 (Q): CA 53.926 53.926 55.534 -1.608 RESID 116 (Q): CB 32.358 32.358 30.832 1.526 RESID 116 (Q): H 7.219 7.219 7.917 -0.698 RESID 117 (E): N 117.623 117.623 120.683 -3.060 RESID 117 (E): HA 3.287 3.287 1.983 1.304 RESID 117 (E): C 175.168 175.168 175.309 -0.141 RESID 117 (E): CA 56.882 56.882 57.358 -0.477 RESID 117 (E): CB 30.522 30.522 29.709 0.813 RESID 117 (E): H 7.882 7.882 8.409 -0.527 RESID 118 (T): N 109.820 109.820 109.324 0.496 RESID 118 (T): HA 4.066 4.066 4.070 -0.004 RESID 118 (T): C 172.355 172.355 173.318 -0.963 RESID 118 (T): CA 60.029 60.029 60.435 -0.406 RESID 118 (T): CB 70.480 70.480 69.280 1.200 RESID 118 (T): H 6.992 6.992 7.152 -0.160 N HA C CA CB H RESID 3 (M): -1.808 -0.190 0.848 0.994 -0.626 0.218 RESID 4 (G): -0.096 ----- 0.054 0.843 ----- 0.111 RESID 5 (K): -1.342 0.068 1.174 0.776 1.922 -0.181 RESID 6 (T): -2.741 0.028 0.149 0.272 -0.048 0.030 RESID 7 (F): 5.416 -0.202 0.261 1.887 1.119 1.067 RESID 8 (K): -4.307 -0.057 -3.035 1.575 1.928 1.485 RESID 9 (Q): -3.496 0.023 -0.154 -0.813 0.959 -0.264 RESID 10 (R): 0.787 0.085 1.897 -0.296 0.650 -0.041 RESID 11 (R): 0.867 -0.055 ----- -0.209 1.672 -0.784 RESID 12 (T): -1.870 0.023 -0.736 0.129 0.879 0.413 RESID 13 (F): -0.633 -0.123 -1.007 0.113 0.154 0.107 RESID 14 (E): -2.374 -0.045 1.011 0.790 -0.093 0.151 RESID 15 (Q): 1.226 -0.098 -0.740 0.343 1.196 0.014 RESID 16 (R): 0.611 0.281 -1.133 1.637 0.358 0.494 RESID 17 (V): -1.849 0.354 1.642 -0.971 0.649 -0.014 RESID 18 (E): 1.675 0.396 -0.588 -1.164 0.090 -0.506 RESID 19 (D): 1.562 0.096 1.489 -0.005 0.308 0.656 RESID 20 (V): -0.573 -0.315 -1.967 0.284 0.149 -0.374 RESID 21 (R): 1.853 -0.170 1.453 0.930 0.838 0.197 RESID 22 (L): -3.753 -0.069 1.670 0.112 0.540 -0.031 RESID 23 (I): 1.595 0.339 0.131 -2.692 0.400 -0.362 RESID 24 (R): 2.190 -0.068 0.357 -1.219 -1.042 0.242 RESID 25 (E): -1.103 -0.112 -0.258 0.216 0.045 -0.239 RESID 26 (Q): -0.095 -0.082 -0.795 0.026 0.573 -0.199 RESID 27 (H): -2.571 -0.193 ----- -0.204 0.510 0.027 RESID 28 (P): ----- 0.056 ----- 0.536 0.085 ----- RESID 29 (T): -0.834 -0.080 -1.303 -0.798 -0.079 -0.530 RESID 30 (K): -3.043 -0.182 0.057 -0.164 -0.485 -0.001 RESID 31 (I): 1.893 -0.299 ----- -1.860 -1.887 0.622 RESID 32 (P): ----- 0.307 -1.388 -0.812 -0.233 ----- RESID 33 (V): 0.284 0.415 0.400 1.121 -0.363 0.869 RESID 34 (I): 1.284 0.044 0.587 -1.786 -2.663 -0.138 RESID 35 (I): -1.645 0.214 0.579 0.648 -0.601 -0.120 RESID 36 (E): -4.846 0.052 -0.876 -0.417 1.045 -0.168 RESID 37 (R): -3.056 -0.361 0.642 0.207 0.758 0.200 RESID 38 (Y): 0.880 0.181 0.995 -0.672 -0.459 0.235 RESID 39 (K): 4.435 0.004 ----- 0.370 -0.308 0.296 RESID 40 (G): ----- ----- -1.241 0.496 ----- -1.332 RESID 41 (E): 1.320 -0.122 0.569 -0.043 0.743 -0.199 RESID 42 (K): 1.830 0.189 0.226 -0.932 1.334 0.625 RESID 43 (Q): 1.681 0.239 1.235 0.607 0.594 -0.334 RESID 44 (L): -2.710 -0.124 ----- 0.984 1.756 0.870 RESID 45 (P): ----- 0.141 -0.485 0.048 0.216 ----- RESID 46 (V): -1.416 -0.339 -1.210 0.279 0.471 0.187 RESID 47 (L): 2.694 0.062 -0.873 -0.460 1.378 -0.592 RESID 48 (D): 2.059 -0.248 -0.841 -0.286 -1.052 0.048 RESID 49 (K): 4.889 0.058 -0.835 -1.640 0.707 -0.447 RESID 50 (T): -1.306 0.047 -1.820 -0.738 1.288 -0.302 RESID 51 (K): -3.174 -0.332 -0.940 -0.850 -0.841 -0.439 RESID 52 (F): -1.405 0.614 -0.171 -0.164 0.139 0.507 RESID 53 (L): -2.088 0.057 -0.367 -1.024 1.469 0.397 RESID 54 (V): 2.741 -0.167 ----- 0.957 1.367 0.527 RESID 55 (P): ----- -0.476 -1.291 2.233 -0.025 ----- RESID 56 (D): -2.189 -0.363 -1.365 -0.171 0.057 -0.008 RESID 57 (H): -1.971 0.215 1.116 -0.962 1.142 -0.590 RESID 58 (V): 2.051 -0.274 0.339 2.098 -1.323 0.057 RESID 59 (N): -0.130 0.327 0.404 -0.999 0.409 0.203 RESID 60 (M): -1.205 0.227 0.078 -1.827 -1.676 0.023 RESID 61 (S): -0.748 0.096 0.656 -0.516 -0.433 0.127 RESID 62 (E): 1.995 -0.026 -0.197 -0.346 0.328 0.437 RESID 63 (L): -1.213 -0.012 -0.795 0.052 0.205 0.413 RESID 64 (I): -0.476 -0.271 -0.861 2.768 2.428 -0.141 RESID 65 (K): -2.754 -0.312 -0.019 0.786 0.358 -0.457 RESID 66 (I): -0.329 -0.157 0.685 -0.167 0.765 -0.106 RESID 67 (I): 0.037 -0.081 -0.530 -2.055 -2.219 0.391 RESID 68 (R): 0.106 -0.904 -0.253 0.743 0.559 0.105 RESID 69 (R): -2.857 0.129 1.314 -0.635 -0.314 -0.884 RESID 70 (R): 4.221 -0.111 0.445 0.881 0.476 0.056 RESID 71 (L): -3.334 -0.082 -1.265 -0.482 0.961 -0.368 RESID 72 (Q): -0.584 -0.113 0.567 0.032 0.266 0.241 RESID 73 (L): -4.578 0.108 1.654 -0.612 0.125 -0.123 RESID 74 (N): -1.229 0.166 0.843 -1.247 0.127 0.497 RESID 75 (A): 2.218 -0.338 1.032 1.450 -0.802 0.292 RESID 76 (N): -2.899 -0.167 0.875 0.120 -0.473 0.255 RESID 77 (Q): 1.595 -0.258 1.247 0.937 -0.804 0.064 RESID 78 (A): 6.792 -0.438 0.704 1.381 -0.599 0.567 RESID 79 (F): 3.547 -0.372 -0.798 2.094 1.018 -0.151 RESID 80 (F): 8.156 -0.227 3.465 -0.188 -1.165 -0.672 RESID 81 (L): -2.584 -0.185 -0.762 -0.822 1.549 -0.376 RESID 82 (L): -2.128 0.144 1.530 2.011 0.667 0.246 RESID 83 (V): 1.201 0.089 -1.073 -0.234 1.405 0.008 RESID 84 (N): -2.337 -0.081 0.130 0.030 0.384 0.348 RESID 85 (G): -3.487 ----- 0.401 0.734 ----- 0.250 RESID 86 (H): -0.990 0.060 -0.335 -0.619 -1.485 -0.476 RESID 87 (S): -2.406 0.216 1.017 -1.186 1.562 0.051 RESID 88 (M): 1.600 0.089 1.947 0.161 -0.395 0.934 RESID 89 (V): -1.083 -0.173 1.332 1.719 -1.468 0.479 RESID 90 (S): -6.470 -0.120 -0.080 0.740 -1.297 0.020 RESID 91 (V): -0.206 0.294 -0.142 -1.209 1.228 -0.551 RESID 92 (S): 1.072 0.114 -0.283 -1.081 -0.306 0.094 RESID 93 (T): -0.062 -0.228 ----- 0.548 1.307 -0.310 RESID 94 (P): ----- -0.153 1.858 0.489 0.201 ----- RESID 95 (I): 0.365 0.162 -0.234 1.262 -0.013 1.405 RESID 96 (S): 0.468 -0.101 0.321 -1.098 -0.732 -0.221 RESID 97 (E): 0.685 0.138 0.902 -0.005 0.291 -0.376 RESID 98 (V): 0.912 0.114 -0.327 -1.400 0.775 -0.434 RESID 99 (Y): -2.626 -0.059 -0.878 0.573 0.452 0.762 RESID 100 (E): -2.718 0.192 0.088 0.821 0.594 -0.638 RESID 101 (S): -4.537 0.150 0.871 0.749 0.690 -0.313 RESID 102 (E): -2.790 0.210 0.594 0.645 0.221 0.514 RESID 103 (K): -1.013 0.189 -1.714 0.452 0.527 0.249 RESID 104 (D): -0.963 0.181 -0.555 -0.491 1.298 0.706 RESID 105 (E): 5.254 0.110 1.095 0.502 0.536 0.023 RESID 106 (D): 0.680 -0.456 -0.903 0.687 -0.337 1.960 RESID 107 (G): -0.606 ----- 1.490 -0.180 ----- -0.027 RESID 108 (F): 2.434 -0.401 0.871 4.982 -0.736 2.129 RESID 109 (L): -4.258 0.387 -0.941 -0.507 1.528 -0.571 RESID 110 (Y): 1.155 0.449 1.912 2.282 1.019 0.499 RESID 111 (M): -1.801 0.334 1.091 -0.733 -0.626 0.919 RESID 112 (V): 0.852 0.539 0.388 -1.074 0.795 -0.340 RESID 113 (Y): -1.569 0.363 -0.010 -1.038 1.266 -0.257 RESID 114 (A): -2.738 -0.215 0.921 -0.651 2.332 -0.543 RESID 115 (S): -1.099 -0.384 -0.957 1.264 1.847 1.072 RESID 116 (Q): -7.159 0.162 -0.839 -1.608 1.526 -0.698 RESID 117 (E): -3.060 1.304 -0.141 -0.477 0.813 -0.527 RESID 118 (T): 0.496 -0.004 -0.963 -0.406 1.200 -0.160 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 110 Average Difference: 0.433 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 121 Average Difference: -0.006 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 109 Average Difference: -0.100 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 117 Average Difference: -0.081 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 113 Average Difference: -0.310 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 111 Average Difference: -0.082 +/- 0.550 ppm